diff --git a/iodata/formats/mwfn.py b/iodata/formats/mwfn.py
new file mode 100644
index 00000000..e72be2fb
--- /dev/null
+++ b/iodata/formats/mwfn.py
@@ -0,0 +1,329 @@
+# IODATA is an input and output module for quantum chemistry.
+# Copyright (C) 2011-2019 The IODATA Development Team
+#
+# This file is part of IODATA.
+#
+# IODATA is free software; you can redistribute it and/or
+# modify it under the terms of the GNU General Public License
+# as published by the Free Software Foundation; either version 3
+# of the License, or (at your option) any later version.
+#
+# IODATA is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>
+# --
+"""Multiwfn MWFN file format."""
+
+
+import numpy as np
+
+from ..basis import HORTON2_CONVENTIONS, MolecularBasis, Shell
+from ..docstrings import document_load_one
+from ..orbitals import MolecularOrbitals
+from ..utils import LineIterator, angstrom
+
+
+__all__ = []
+
+
+PATTERNS = ['*.mwfn']
+
+
+# From the MWFN chemrxiv paper
+# https://chemrxiv.org/articles/Mwfn_A_Strict_Concise_and_Extensible_Format
+# _for_Electronic_Wavefunction_Storage_and_Exchange/11872524
+# For cartesian shells
+# S shell: S
+# P shell: X, Y, Z
+# D shell: XX, YY, ZZ, XY, XZ, YZ
+# F shell: XXX, YYY, ZZZ, XYY, XXY, XXZ, XZZ, YZZ, YYZ, XYZ
+# G shell: ZZZZ, YZZZ, YYZZ, YYYZ, YYYY, XZZZ, XYZZ, XYYZ, XYYY, XXZZ, XXYZ, XXYY, XXXZ, XXXY, XXXX
+# H shell: ZZZZZ, YZZZZ, YYZZZ, YYYZZ, YYYYZ, YYYYY, XZZZZ, XYZZZ, XYYZZ, XYYYZ, XYYYY, XXZZZ,
+#           XXYZZ, XXYYZ, XXYYY, XXXZZ, XXXYZ, XXXYY, XXXXZ, XXXXY, XXXXX
+# For pure shells, the order is
+# D shell: D 0, D+1, D-1, D+2, D-2
+# F shell: F 0, F+1, F-1, F+2, F-2, F+3, F-3
+# G shell: G 0, G+1, G-1, G+2, G-2, G+3, G-3, G+4, G-4
+
+CONVENTIONS = {
+    (4, 'p'): HORTON2_CONVENTIONS[(4, 'p')],
+    (3, 'p'): HORTON2_CONVENTIONS[(3, 'p')],
+    (2, 'p'): HORTON2_CONVENTIONS[(2, 'p')],
+    (0, 'c'): ['1'],
+    (1, 'c'): ['x', 'y', 'z'],
+    (2, 'c'): ['xx', 'yy', 'zz', 'xy', 'xz', 'yz'],
+    (3, 'c'): ['xxx', 'yyy', 'zzz', 'xyy', 'xxy', 'xxz', 'xzz', 'yzz', 'yyz', 'xyz'],
+    (4, 'c'): ['zzzz', 'yzzz', 'yyzz', 'yyyz', 'yyyy', 'xzzz', 'xyzz', 'xyyz', 'xyyy',
+               'xxzz', 'xxyz', 'xxyy', 'xxxz', 'xxxy', 'xxxx'],
+    (5, 'c'): ['zzzzz', 'yzzzz', 'yyzzz', 'yyyzz', 'yyyyz', 'yyyyy', 'xzzzz', 'xyzzz',
+               'xyyzz', 'xyyyz', 'xyyyy', 'xxzzz', 'xxyzz', 'xxyyz', 'xxyyy', 'xxxzz',
+               'xxxyz', 'xxxyy', 'xxxxz', 'xxxxy', 'xxxxx'],
+}
+
+
+def _load_helper_opener(lit: LineIterator) -> dict:
+    """Read initial variables at the beginning of a MWFN file."""
+    keys = {"Wfntype": int, "Charge": float, "Naelec": float, "Nbelec": float, "E_tot": float,
+            "VT_ratio": float, "Ncenter": int}
+    max_count = len(keys)
+    count = 0
+    data = {}
+    while count < max_count:
+        line = next(lit)
+        for name, ftype in keys.items():
+            if name in line:
+                data[name] = ftype(line.split('=')[1].strip())
+                count += 1
+
+    # check values parsed
+    if data["Ncenter"] <= 0:
+        lit.error(f"Ncenter should be a positive integer! Read Ncenter= {data['Ncenter']}")
+    # Possible values of Wfntype (wavefunction type):
+    #     0: Restricted closed - shell single - determinant wavefunction(e.g.RHF, RKS)
+    #     1: Unrestricted open - shell single - determinant wavefunction(e.g.UHF, UKS)
+    #     2: Restricted open - shell single - determinant wavefunction(e.g.ROHF, ROKS)
+    #     3: Restricted multiconfiguration wavefunction(e.g.RMP2, RCCSD)
+    #     4: Unrestricted multiconfiguration wavefunction(e.g.UMP2, UCCSD)
+    if data["Wfntype"] in [0, 2, 3]:
+        # restricted wavefunction
+        data["mo_kind"] = "restricted"
+    elif data["Wfntype"] in [1, 4]:
+        # unrestricted wavefunction
+        data["mo_kind"] = "unrestricted"
+    else:
+        lit.error(f"Wavefunction type cannot be determined. Read Wfntype= {data['Wfntype']}")
+
+    return data
+
+
+def _load_helper_basis(lit: LineIterator) -> dict:
+    """Read basis set information typically labelled '# Basis function information'."""
+    # Nprims must be last or else it gets read in with Nprimshell
+    keys = ["Nbasis", "Nindbasis", "Nshell", "Nprimshell", "Nprims"]
+    count = 0
+    data = {}
+    next(lit)
+    while count < len(keys):
+        line = next(lit)
+        for name in keys:
+            if name in line:
+                data[name] = int(line.split('=')[1].strip())
+                count += 1
+                break
+    return data
+
+
+def _load_helper_atoms(lit: LineIterator, natom: int) -> dict:
+    """Read atoms section typically labelled '# Atom information'."""
+    data = {
+        "atnums": np.empty(natom, int),
+        "atcorenums": np.empty(natom, float),
+        "atcoords": np.empty((natom, 3), float),
+    }
+
+    # skip lines until "$Centers" section is reached
+    line = next(lit)
+    while '$Centers' not in line and line is not None:
+        line = next(lit)
+
+    for atom in range(natom):
+        words = next(lit).split()
+        data["atnums"][atom] = words[2]
+        data["atcorenums"][atom] = words[3]
+        data["atcoords"][atom, :] = words[4:7]
+    # coordinates are in angstrom in MWFN, so they are converted to atomic units
+    data["atcoords"] *= angstrom
+
+    # check atomic numbers
+    if min(data["atnums"]) <= 0:
+        lit.error(f"Atomic numbers should be positive integers! Read atnums= {data['atnums']}")
+
+    return data
+
+
+def _load_helper_shells(lit: LineIterator, nshell: int) -> dict:
+    """Read shell types, centers, and contraction degrees."""
+    sections = ["$Shell types", "$Shell centers", "$Shell contraction"]
+    var_name = ["shell_types", "shell_centers", "shell_ncons"]
+
+    # read lines until '$Shell types' is reached
+    line = next(lit)
+    while sections[0] not in line and line is not None:
+        line = next(lit)
+
+    data = {}
+    for section, name in zip(sections, var_name):
+        if not line.startswith(section):
+            lit.error(f"Expected line to start with {section}, but got line={line}.")
+        data[name] = _load_helper_section(lit, nshell, ' ', 0, int)
+        line = next(lit)
+    lit.back(line)
+    return data
+
+
+def _load_helper_section(lit: LineIterator, nprim: int, start: str, skip: int,
+                         dtype: np.dtype) -> np.ndarray:
+    """Read single or multiple line(s) section."""
+    section = []
+    while len(section) < nprim:
+        line = next(lit)
+        if not line.startswith(start):
+            lit.error(f"Expected line to start with {start}! Got line={line}")
+        section.extend(line.split()[skip:])
+    return np.array(section, dtype)
+
+
+def _load_helper_mo(lit: LineIterator, n_basis: int, n_mo: int) -> dict:
+    """Read molecular orbitals section typically labelled '# Orbital information'."""
+    data = {
+        "mo_numbers": np.empty(n_mo, int),
+        "mo_type": np.empty(n_mo, int),
+        "mo_energies": np.empty(n_mo, float),
+        "mo_occs": np.empty(n_mo, float),
+        "mo_sym": np.empty(n_mo, str),
+        "mo_coeffs": np.empty([n_basis, n_mo], float),
+    }
+
+    for index in range(n_mo):
+        line = next(lit)
+        while 'Index' not in line:
+            line = next(lit)
+        assert line.startswith('Index')
+        data["mo_numbers"][index] = line.split()[1]
+        data["mo_type"][index] = next(lit).split()[1]
+        data["mo_energies"][index] = next(lit).split()[1]
+        data["mo_occs"][index] = next(lit).split()[1]
+        data["mo_sym"][index] = next(lit).split()[1]
+        # skip "$Coeff line
+        next(lit)
+        data["mo_coeffs"][:, index] = _load_helper_section(lit, n_basis, '', 0, float)
+
+    return data
+
+
+def _load_mwfn_low(lit: LineIterator) -> dict:
+    """Load data from a MWFN file into arrays.
+
+    Parameters
+    ----------
+    lit
+        The line iterator to read the data from.
+    """
+    # Note:
+    # -----
+    # 1) mwfn is a fortran program which loads *.mwfn by locating the line with the keyword,
+    #    then uses `backspace`, then begins reading. Despite this flexibility, it is stated by
+    #    the authors that the order of section, and indeed, entries in general, must be fixed.
+    #    With this in mind the input utilized some hard-coding since order should be fixed.
+    # 2) mwfn ignores lines beginning with `#`.
+
+    # read title (assuming title is the 1st line, which seems to be the standard)
+    data = {"title": next(lit).strip()}
+
+    # load Wfntype, Charge, Naelec, Nbelec, E_tot, VT_ratio, & Ncenter
+    data.update(_load_helper_opener(lit))
+
+    # load atnums, atcorenums, & atcoords (in atomic units)
+    data.update(_load_helper_atoms(lit, data["Ncenter"]))
+
+    # load Nbasis, Nindbasis, Nprims, Nshell, & Nprimshell
+    data.update(_load_helper_basis(lit))
+
+    # load shell_types, shell_centers, & shell_contraction_degrees
+    data.update(_load_helper_shells(lit, data["Nshell"]))
+    # IOData indices start at 0, so the centers are shifted
+    data["shell_centers"] -= 1
+
+    # load primitive exponents & coefficients
+    if not next(lit).startswith("$Primitive exponents"):
+        lit.error("Expected '$Primitive exponents' section!")
+    data["exponents"] = _load_helper_section(lit, data["Nprimshell"], '', 0, float)
+    if not next(lit).startswith("$Contraction coefficients"):
+        lit.error("Expected '$Contraction coefficients' section!")
+    data["coeffs"] = _load_helper_section(lit, data["Nprimshell"], '', 0, float)
+
+    # get number of basis & molecular orbitals (MO)
+    # Note: MWFN includes virtual orbitals, so num_mo equals number independent basis functions
+    num_basis = data["Nindbasis"]
+    num_mo = data["Nindbasis"]
+    if data["mo_kind"] == "unrestricted":
+        num_mo *= 2
+    # load MO information
+    data.update(_load_helper_mo(lit, num_basis, num_mo))
+
+    return data
+
+
+@document_load_one("MWFN", ['atcoords', 'atnums', 'atcorenums', 'energy',
+                            'mo', 'obasis', 'extra', 'title'])
+def load_one(lit: LineIterator) -> dict:
+    """Do not edit this docstring. It will be overwritten."""
+    inp = _load_mwfn_low(lit)
+
+    # store certain information loaded from MWFN in extra dictionary
+    extra = {'wfntype': inp['Wfntype'],
+             'nindbasis': inp['Nindbasis'],
+             'mo_sym': inp['mo_sym'],
+             'full_virial_ratio': inp['VT_ratio']}
+
+    # Build MolecularBasis instance
+    # Unlike WFN, MWFN does include orbital expansion coefficients.
+    shells = []
+    counter = 0
+    for center, stype, ncon in zip(inp['shell_centers'], inp['shell_types'], inp['shell_ncons']):
+        shells.append(Shell(
+            center,
+            [abs(stype)],
+            ['p' if stype < 0 else 'c'],
+            inp['exponents'][counter:counter + ncon],
+            inp['coeffs'][counter:counter + ncon][:, np.newaxis]
+        ))
+        counter += ncon
+    obasis = MolecularBasis(shells, CONVENTIONS, 'L2')
+    # check number of basis functions
+    if obasis.nbasis != inp["Nbasis"]:
+        raise ValueError(f"Number of basis in MolecularBasis is not equal to the 'Nbasis'. "
+                         f"{obasis.nbasis} != {inp['Nbasis']}")
+
+    # Determine number of orbitals of each kind.
+    if inp["mo_kind"] == "restricted":
+        norba = len(inp["mo_type"])
+        norbb = norba
+    else:
+        # Legend
+        # 0: restricted doubly occupied
+        # 1: alpha
+        # 2: beta
+        norba = (inp["mo_type"] == 1).sum()
+        norbb = (inp["mo_type"] == 2).sum()
+        assert (inp["mo_type"] == 0).sum() == 0
+    # Build MolecularOrbitals instance
+    mo = MolecularOrbitals(
+        inp["mo_kind"], norba, norbb, inp['mo_occs'], inp['mo_coeffs'],
+        inp['mo_energies'], None
+    )
+    # check number of electrons
+    if mo.nelec != inp['Naelec'] + inp['Nbelec']:
+        raise ValueError(f"Number of electrons in MolecularOrbitals is not equal to the sum of "
+                         f"'Naelec' and 'Nbelec'. {mo.nelec} != {inp['Naelec']} + {inp['Nbelec']}")
+    if mo.occsa.sum() != inp['Naelec']:
+        raise ValueError(f"Number of alpha electrons in MolecularOrbitals is not equal to the "
+                         f"'Naelec'. {mo.occsa.sum()} != {inp['Naelec']}")
+    if mo.occsb.sum() != inp['Nbelec']:
+        raise ValueError(f"Number of beta electrons in MolecularOrbitals is not equal to the "
+                         f"'Nbelec'. {mo.occsb.sum()} != {inp['Nbelec']}")
+
+    return {
+        'title': inp['title'],
+        'atcoords': inp['atcoords'],
+        'atnums': inp['atnums'],
+        'atcorenums': inp['atcorenums'],
+        'obasis': obasis,
+        'mo': mo,
+        'energy': inp['E_tot'],
+        'extra': extra,
+    }
diff --git a/iodata/orbitals.py b/iodata/orbitals.py
index 819bcff5..50a38a36 100644
--- a/iodata/orbitals.py
+++ b/iodata/orbitals.py
@@ -38,9 +38,11 @@ class MolecularOrbitals:
     kind
         Type of molecular orbitals, which can be 'restricted', 'unrestricted', or 'generalized'.
     norba
-        Number of alpha molecular orbitals, set to `None` in case of type=='generalized'.
+        Number of (occupied and virtual) alpha molecular orbitals.
+        Set to `None` in case oftype=='generalized'.
     norbb
-        Number of beta molecular orbitals, set to `None` in case of type=='generalized'.
+        Number of (occupied and virtual) beta molecular orbitals.
+        Set to `None` in case of type=='generalized'.
         This is expected to be equal to `norba` for the `restricted` kind.
     occs
         Molecular orbital occupation numbers. The length equals the number of columns of coeffs.
diff --git a/iodata/test/data/ch3_hf_sto3g_fchk_multiwfn3.7.mwfn b/iodata/test/data/ch3_hf_sto3g_fchk_multiwfn3.7.mwfn
new file mode 100644
index 00000000..866ce3b7
--- /dev/null
+++ b/iodata/test/data/ch3_hf_sto3g_fchk_multiwfn3.7.mwfn
@@ -0,0 +1,216 @@
+# Generated by Multiwfn
+Wfntype=   1
+Charge=       0.000000
+Naelec=       5.000000
+Nbelec=       4.000000
+E_tot= -3.90770088E+01
+VT_ratio=  2.00168405
+
+# Atom information
+Ncenter=       4
+$Centers
+     1 C    6   6.0      0.18972520      0.19096337      0.19096337
+     2 H    1   1.0     -0.16258273     -0.16376600      1.14781516
+     3 H    1   1.0     -0.16258273      1.14781516     -0.16376600
+     4 H    1   1.0      1.14344033     -0.16701245     -0.16701245
+
+# Basis function information
+Nbasis=           8
+Nindbasis=        8
+Nprims=          24
+Nshell=           6
+Nprimshell=      18
+$Shell types
+  0  0  1  0  0  0
+$Shell centers
+       1       1       1       2       3       4
+$Shell contraction degrees
+   3   3   3   3   3   3
+$Primitive exponents
+  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
+  2.22289916E-01  2.94124936E+00  6.83483096E-01  2.22289916E-01  3.42525091E+00
+  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01
+  3.42525091E+00  6.23913730E-01  1.68855404E-01
+$Contraction coefficients
+  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
+  7.00115469E-01  1.55916275E-01  6.07683719E-01  3.91957393E-01  1.54328967E-01
+  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
+  1.54328967E-01  5.35328142E-01  4.44634542E-01
+
+# Orbital information (2*nindbasis orbitals)
+ 
+Index=         1
+Type= 1
+Energy= -1.10094534E+01
+Occ=  1.000000
+Sym= ?
+$Coeff
+  9.91912304E-01  3.68365244E-02  9.23239012E-04  9.05953703E-04  9.05953703E-04
+ -7.36810756E-03 -7.36810756E-03 -7.36919429E-03
+ 
+Index=         2
+Type= 1
+Energy= -9.07622407E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+ -2.34519567E-01  7.11645350E-01  4.43830319E-03  4.24951329E-03  4.24951329E-03
+  1.88304779E-01  1.88304779E-01  1.88248108E-01
+ 
+Index=         3
+Type= 1
+Energy= -5.37709620E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+  4.90158807E-16 -2.27927410E-15 -1.70527350E-15  4.11433997E-01 -4.11433997E-01
+ -4.05665990E-01  4.05665990E-01 -2.31301381E-15
+ 
+Index=         4
+Type= 1
+Energy= -5.37273275E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+  7.55477748E-05 -2.72389062E-04  4.73783666E-01 -2.39037859E-01 -2.39037859E-01
+ -2.34257831E-01 -2.34257831E-01  4.68659674E-01
+ 
+Index=         5
+Type= 1
+Energy= -3.63936540E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+  3.08378554E-02 -1.65495543E-01  5.70715279E-01  5.65524565E-01  5.65524565E-01
+  6.48520245E-02  6.48520245E-02  6.47116365E-02
+ 
+Index=         6
+Type= 1
+Energy=  6.48361367E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+ -2.19876799E-01  1.41188511E+00  1.35304792E-01  1.37148382E-01  1.37148382E-01
+ -7.62493395E-01 -7.62493395E-01 -7.58055709E-01
+ 
+Index=         7
+Type= 1
+Energy=  7.58140704E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  6.02953489E-04 -3.88201282E-03 -9.23289818E-01  4.65383569E-01  4.65383569E-01
+ -5.11599644E-01 -5.11599644E-01  1.02987681E+00
+ 
+Index=         8
+Type= 1
+Energy=  7.59223157E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  2.48950777E-15 -1.62249873E-14 -4.97507654E-13  8.02477679E-01 -8.02477679E-01
+  8.90423839E-01 -8.90423839E-01  5.61173440E-13
+ 
+Index=         9
+Type= 2
+Energy= -1.09780991E+01
+Occ=  1.000000
+Sym= ?
+$Coeff
+  9.92938150E-01  3.22871972E-02  9.60710420E-04  9.44075068E-04  9.44075068E-04
+ -6.40788142E-03 -6.40788142E-03 -6.40896378E-03
+ 
+Index=        10
+Type= 2
+Energy= -8.01569083E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+ -2.09925479E-01  5.76154219E-01  3.37006253E-02  3.31937049E-02  3.31937049E-02
+  2.56084837E-01  2.56084837E-01  2.56063658E-01
+ 
+Index=        11
+Type= 2
+Energy= -5.19454722E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+ -2.62530260E-16  1.03890788E-15 -4.35499446E-13 -3.66798173E-01  3.66798173E-01
+  4.53895633E-01 -4.53895633E-01 -5.40989437E-13
+ 
+Index=        12
+Type= 2
+Energy= -5.18988806E-01
+Occ=  1.000000
+Sym= ?
+$Coeff
+  8.97538664E-05 -2.80496409E-04  4.22311933E-01 -2.13125171E-01 -2.13125171E-01
+ -2.62191252E-01 -2.62191252E-01  5.24368146E-01
+ 
+Index=        13
+Type= 2
+Energy=  3.28562907E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  4.80634373E-02 -2.23451660E-01  5.68272322E-01  5.63036157E-01  5.63036157E-01
+  5.48082027E-02  5.48082027E-02  5.46934398E-02
+ 
+Index=        14
+Type= 2
+Energy=  7.04456296E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+ -2.36391387E-01  1.46480863E+00  1.40521557E-01  1.43705532E-01  1.43705532E-01
+ -7.43655136E-01 -7.43655136E-01 -7.38011122E-01
+ 
+Index=        15
+Type= 2
+Energy=  7.88139770E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  8.53322230E-04 -5.32303496E-03 -9.48058623E-01  4.77683483E-01  4.77683483E-01
+ -4.97327067E-01 -4.97327067E-01  1.00319113E+00
+ 
+Index=        16
+Type= 2
+Energy=  7.89228899E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+ -9.39283646E-16  5.27342894E-15 -9.83649115E-13  8.23837035E-01 -8.23837035E-01
+  8.66832316E-01 -8.66832316E-01  1.03624547E-12
+
+# Various matrices
+
+$Alpha density matrix, dim=    8    8  lower= 1
+  1.03984043E+00 -1.35459706E-01  5.35184883E-01  1.75103317E-02 -9.13873817E-02
+  5.50207443E-01  1.73235386E-02 -9.04691651E-02  2.09520974E-01  5.46253945E-01
+  1.73235386E-02 -9.04691651E-02  2.09520974E-01  2.07698077E-01  5.46253945E-01
+ -4.94874721E-02  1.23065893E-01 -7.31465415E-02 -7.34393479E-02  2.60370212E-01
+  2.59160391E-01 -4.94874721E-02  1.23065893E-01 -7.31465415E-02  2.60370212E-01
+ -7.34393479E-02 -6.99694002E-02  2.59160391E-01 -4.94264850E-02  1.22857290E-01
+  2.59803917E-01 -7.46380983E-02 -7.46380983E-02 -7.00882027E-02 -7.00882027E-02
+  2.59321141E-01
+
+$Beta density matrix, dim=    8    8  lower= 1
+  1.02999488E+00 -8.88902857E-02  3.32996226E-01 -6.08278975E-03  1.93293191E-02
+  1.79484024E-01 -6.04992506E-03  1.92149555E-02 -8.88857473E-02  1.81065952E-01
+ -6.04992506E-03  1.92149555E-02 -8.88857473E-02 -8.80158479E-02  1.81065952E-01
+ -6.01448947E-02  1.47411010E-01 -1.02102431E-01 -1.02114179E-01  2.30861999E-01
+  3.40386003E-01 -6.01448947E-02  1.47411010E-01 -1.02102431E-01  2.30861999E-01
+ -1.02114179E-01 -7.16564883E-02  3.40386003E-01 -6.00709266E-02  1.47178146E-01
+  2.30070274E-01 -1.03262400E-01 -1.03262400E-01 -7.18696527E-02 -7.18696527E-02
+  3.40571624E-01
+
+$Overlap matrix, dim=    8    8  lower= 1
+  9.99999999E-01  2.48362397E-01  1.00000000E+00  4.33633585E-17  3.87910303E-18
+  1.00000000E+00 -4.17379669E-19  4.45713371E-17  4.45225902E-34  1.00000000E+00
+ -4.17379669E-19  4.45713371E-17  4.45225902E-34  2.27266230E-33  1.00000000E+00
+  6.38074527E-02  4.96758415E-01 -1.53645735E-01 -1.54701754E-01  4.17294607E-01
+  9.99999999E-01  6.38074527E-02  4.96758415E-01 -1.53645735E-01  4.17294607E-01
+ -1.54701754E-01  1.50583049E-01  9.99999999E-01  6.37835281E-02  4.96665531E-01
+  4.15816788E-01 -1.56076328E-01 -1.56076328E-01  1.50968647E-01  1.50968647E-01
+  9.99999999E-01
diff --git a/iodata/test/data/ch3_rohf_sto3g_g03_fchk_multiwfn3.7.mwfn b/iodata/test/data/ch3_rohf_sto3g_g03_fchk_multiwfn3.7.mwfn
new file mode 100644
index 00000000..1940ea50
--- /dev/null
+++ b/iodata/test/data/ch3_rohf_sto3g_g03_fchk_multiwfn3.7.mwfn
@@ -0,0 +1,144 @@
+# Generated by Multiwfn
+Wfntype=   2
+Charge=       0.000000
+Naelec=       5.000000
+Nbelec=       4.000000
+E_tot= -3.90732095E+01
+VT_ratio=  2.00174844
+
+# Atom information
+Ncenter=       4
+$Centers
+     1 C    6   6.0      0.00000000      0.04730588      0.00000000
+     2 H    1   1.0      0.53481952     -0.09185109      0.92742792
+     3 H    1   1.0      0.53481952     -0.09185109     -0.92742792
+     4 H    1   1.0     -1.06963904     -0.10013313     -0.00000000
+
+# Basis function information
+Nbasis=           8
+Nindbasis=        8
+Nprims=          24
+Nshell=           6
+Nprimshell=      18
+$Shell types
+  0  0  1  0  0  0
+$Shell centers
+       1       1       1       2       3       4
+$Shell contraction degrees
+   3   3   3   3   3   3
+$Primitive exponents
+  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
+  2.22289916E-01  2.94124936E+00  6.83483096E-01  2.22289916E-01  3.42525091E+00
+  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01
+  3.42525091E+00  6.23913730E-01  1.68855404E-01
+$Contraction coefficients
+  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
+  7.00115469E-01  1.55916275E-01  6.07683719E-01  3.91957393E-01  1.54328967E-01
+  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
+  1.54328967E-01  5.35328142E-01  4.44634542E-01
+
+# Orbital information (2*nindbasis orbitals)
+ 
+Index=         1
+Type= 0
+Energy= -1.09902284E+01
+Occ=  2.000000
+Sym= ?
+$Coeff
+  9.92532359E-01  3.42148679E-02  3.30477771E-06 -1.97321450E-03  0.00000000E+00
+ -6.94439001E-03 -6.94439001E-03 -6.94539905E-03
+ 
+Index=         2
+Type= 0
+Energy= -8.36918686E-01
+Occ=  2.000000
+Sym= ?
+$Coeff
+ -2.20701507E-01  6.38445012E-01  2.10503480E-04 -6.95977931E-02  0.00000000E+00
+  2.23955620E-01  2.23955620E-01  2.23918092E-01
+ 
+Index=         3
+Type= 0
+Energy= -5.24254982E-01
+Occ=  2.000000
+Sym= ?
+$Coeff
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.50301824E-01
+  4.30094414E-01 -4.30094414E-01  0.00000000E+00
+ 
+Index=         4
+Type= 0
+Energy= -5.23802785E-01
+Occ=  2.000000
+Sym= ?
+$Coeff
+ -8.39606421E-05  2.79804688E-04  5.50431733E-01  2.81310023E-03  0.00000000E+00
+  2.48408152E-01  2.48408152E-01 -4.96874527E-01
+ 
+Index=         5
+Type= 1
+Energy= -1.26686819E-02
+Occ=  1.000000
+Sym= ?
+$Coeff
+ -4.89372179E-02  2.28241533E-01 -5.03068384E-03  9.77458574E-01  0.00000000E+00
+ -5.66103739E-02 -5.66103739E-02 -5.65176908E-02
+ 
+Index=         6
+Type= 0
+Energy=  6.64707810E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+ -2.27950999E-01  1.43795857E+00  4.06601637E-03 -2.47029275E-01  0.00000000E+00
+ -7.53512129E-01 -7.53512129E-01 -7.48863314E-01
+ 
+Index=         7
+Type= 0
+Energy=  7.68278159E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  6.63227128E-04 -4.20689470E-03  1.14949950E+00  6.60112237E-03  0.00000000E+00
+ -5.04806549E-01 -5.04806549E-01  1.01663833E+00
+ 
+Index=         8
+Type= 0
+Energy=  7.69362712E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.15050625E+00
+ -8.78884693E-01  8.78884693E-01  0.00000000E+00
+
+# Various matrices
+
+$Alpha density matrix, dim=    8    8  lower= 1
+  1.03622450E+00 -1.18115942E-01  4.60876966E-01  1.56794733E-04 -8.59689643E-04
+  3.03000445E-01 -3.44324808E-02  1.78595553E-01 -3.38352252E-03  9.60280924E-01
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.02832097E-01
+ -5.35703769E-02  1.29894414E-01  1.37063639E-01 -7.02086124E-02  2.36681741E-01
+  3.00096894E-01 -5.35703769E-02  1.29894414E-01  1.37063639E-01 -7.02086124E-02
+ -2.36681741E-01 -6.98655163E-02  3.00096894E-01 -5.35050572E-02  1.29683041E-01
+ -2.73164072E-01 -7.22119596E-02  0.00000000E+00 -7.00322487E-02 -7.00322487E-02
+  3.00266095E-01
+
+$Beta density matrix, dim=    8    8  lower= 1
+  1.03382965E+00 -1.06946436E-01  4.08782769E-01 -8.93929382E-05  2.88521349E-04
+  3.02975137E-01  1.34016224E-02 -4.45010900E-02  1.53376254E-03  4.85565991E-03
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.02832097E-01
+ -5.63407311E-02  1.42815253E-01  1.36778850E-01 -1.48743171E-02  2.36681741E-01
+  2.96892159E-01 -5.63407311E-02  1.42815253E-01  1.36778850E-01 -1.48743171E-02
+ -2.36681741E-01 -7.30702507E-02  2.96892159E-01 -5.62708757E-02  1.42582725E-01
+ -2.73448394E-01 -1.69682581E-02  0.00000000E+00 -7.32317363E-02 -7.32317363E-02
+  2.97071846E-01
+
+$Overlap matrix, dim=    8    8  lower= 1
+  9.99999999E-01  2.48362397E-01  1.00000000E+00  0.00000000E+00  0.00000000E+00
+  1.00000000E+00  1.03933160E-17  0.00000000E+00  0.00000000E+00  1.00000000E+00
+  2.40186253E-34  5.38333688E-35  0.00000000E+00  0.00000000E+00  1.00000000E+00
+  6.38074532E-02  4.96758417E-01  2.33241244E-01 -6.06880344E-02  4.04462507E-01
+  9.99999999E-01  6.38074532E-02  4.96758417E-01  2.33241244E-01 -6.06880344E-02
+ -4.04462507E-01  1.50583051E-01  9.99999999E-01  6.37835278E-02  4.96665530E-01
+ -4.66359243E-01 -6.42829454E-02 -4.24006280E-17  1.50968648E-01  1.50968648E-01
+  9.99999999E-01
diff --git a/iodata/test/data/he_spdfgh_virtual_fchk_multiwfn3.7.mwfn b/iodata/test/data/he_spdfgh_virtual_fchk_multiwfn3.7.mwfn
new file mode 100644
index 00000000..1d794705
--- /dev/null
+++ b/iodata/test/data/he_spdfgh_virtual_fchk_multiwfn3.7.mwfn
@@ -0,0 +1,1743 @@
+# Generated by Multiwfn
+Wfntype=   0
+Charge=       0.000000
+Naelec=       1.000000
+Nbelec=       1.000000
+E_tot= -1.04867517E+00
+VT_ratio=  5.43666118
+
+# Atom information
+Ncenter=       1
+$Centers
+     1 He   2   2.0      0.00000000      0.00000000      0.00000000
+
+# Basis function information
+Nbasis=          56
+Nindbasis=       56
+Nprims=          56
+Nshell=           6
+Nprimshell=       6
+$Shell types
+  0  1  2  3  4  5
+$Shell centers
+       1       1       1       1       1       1
+$Shell contraction degrees
+   1   1   1   1   1   1
+$Primitive exponents
+  4.47300000E-02  1.28000000E-01  2.41000000E-01  4.07000000E-01  6.86000000E-01
+  1.01600000E+00
+$Contraction coefficients
+  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00
+  1.00000000E+00
+
+# Orbital information (nindbasis orbitals)
+ 
+Index=         1
+Type= 0
+Energy= -3.83109139E-01
+Occ=  2.000000
+Sym= ?
+$Coeff
+  8.17125208E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.58772965E-02
+  1.58772965E-02  1.58772965E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  7.73667846E-02  0.00000000E+00  4.53013505E-02  0.00000000E+00  7.73667846E-02
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.53013505E-02
+  0.00000000E+00  4.53013505E-02  0.00000000E+00  0.00000000E+00  7.73667846E-02
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00
+ 
+Index=         2
+Type= 0
+Energy=  6.72890652E-02
+Occ=  0.000000
+Sym= ?
+$Coeff
+  0.00000000E+00  1.15214365E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+ -1.64495991E-01  0.00000000E+00  0.00000000E+00 -7.35648436E-02  0.00000000E+00
+  0.00000000E+00 -7.35648436E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  1.81429441E-02  0.00000000E+00  1.06234203E-02  0.00000000E+00
+  1.81429441E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  2.37546899E-02  0.00000000E+00  2.37546899E-02  0.00000000E+00  0.00000000E+00
+  5.44288323E-02
+ 
+Index=         3
+Type= 0
+Energy=  6.72890652E-02
+Occ=  0.000000
+Sym= ?
+$Coeff
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.15214365E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00 -1.64495991E-01  0.00000000E+00  0.00000000E+00
+ -7.35648436E-02  0.00000000E+00  0.00000000E+00 -7.35648436E-02  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  5.44288323E-02  0.00000000E+00  2.37546899E-02  0.00000000E+00  1.81429441E-02
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  2.37546899E-02  0.00000000E+00  1.06234203E-02  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.81429441E-02  0.00000000E+00
+  0.00000000E+00
+ 
+Index=         4
+Type= 0
+Energy=  6.72890652E-02
+Occ=  0.000000
+Sym= ?
+$Coeff
+  0.00000000E+00  0.00000000E+00  1.15214365E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00 -1.64495991E-01  0.00000000E+00  0.00000000E+00 -7.35648436E-02
+  0.00000000E+00  0.00000000E+00 -7.35648436E-02  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  1.81429441E-02  0.00000000E+00  2.37546899E-02  0.00000000E+00
+  5.44288323E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.06234203E-02  0.00000000E+00  2.37546899E-02
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.81429441E-02
+  0.00000000E+00
+ 
+Index=         5
+Type= 0
+Energy=  3.33282755E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  1.50327360E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -7.07569266E-01
+ -7.07569266E-01 -7.07569266E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+ -2.97420090E-02  0.00000000E+00 -1.74151372E-02  0.00000000E+00 -2.97420090E-02
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.74151372E-02
+  0.00000000E+00 -1.74151372E-02  0.00000000E+00  0.00000000E+00 -2.97420090E-02
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00
+ 
+Index=         6
+Type= 0
+Energy=  5.51389775E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  1.25837529E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00 -7.30862908E-02  0.00000000E+00 -1.63425915E-01  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.63425915E-01  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00
+ 
+Index=         7
+Type= 0
+Energy=  5.51389775E-01
+Occ=  0.000000
+Sym= ?
+$Coeff
+  2.23808426E-15  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.21424451E+00
+ -8.93197397E-01 -3.21047115E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
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+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00 -1.96231238E-15  0.00000000E+00  0.00000000E+00
+  3.58168439E-15  0.00000000E+00  0.00000000E+00 -2.44926988E-15  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+ -3.33982595E-02  0.00000000E+00 -1.08046372E+00  0.00000000E+00  8.09934432E-01
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  1.15334469E+00  0.00000000E+00  2.68470626E-02  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00 -8.96164924E-01  0.00000000E+00
+  0.00000000E+00
+
+# Various matrices
+
+$Total density matrix, dim=   56   56  lower= 1
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+  2.59474784E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.04177088E-04
+  2.59474784E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.04177088E-04
+  5.04177088E-04  2.59474784E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  5.04177088E-04  5.04177088E-04  5.04177088E-04  0.00000000E+00  0.00000000E+00
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+  0.00000000E+00  0.00000000E+00  1.43852595E-03  1.43852595E-03  1.43852595E-03
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+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  1.42857143E-01  0.00000000E+00  1.30930734E-01  0.00000000E+00
+  8.57142857E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  6.54653671E-01  0.00000000E+00  4.87950036E-01
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00
+  0.00000000E+00  0.00000000E+00  2.91515391E-01  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  2.05415035E-01  0.00000000E+00  0.00000000E+00  7.65536636E-01
+  0.00000000E+00  0.00000000E+00  1.53107327E-01  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  8.57142857E-02  0.00000000E+00  1.30930734E-01  0.00000000E+00
+  1.42857143E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  4.87950036E-01  0.00000000E+00  6.54653671E-01
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00
+  0.00000000E+00  4.85858985E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  7.98836247E-01  0.00000000E+00  0.00000000E+00  2.55178879E-01  0.00000000E+00
+  0.00000000E+00  2.55178879E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  1.42857143E-01  0.00000000E+00  1.62650012E-01  0.00000000E+00
+  1.42857143E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  5.09175077E-01  0.00000000E+00  5.09175077E-01  0.00000000E+00  0.00000000E+00
+  1.00000000E+00
diff --git a/iodata/test/test_mwfn.py b/iodata/test/test_mwfn.py
new file mode 100644
index 00000000..c97226c0
--- /dev/null
+++ b/iodata/test/test_mwfn.py
@@ -0,0 +1,175 @@
+# IODATA is an input and output module for quantum chemistry.
+# Copyright (C) 2011-2019 The IODATA Development Team
+#
+# This file is part of IODATA.
+#
+# IODATA is free software; you can redistribute it and/or
+# modify it under the terms of the GNU General Public License
+# as published by the Free Software Foundation; either version 3
+# of the License, or (at your option) any later version.
+#
+# IODATA is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>
+# --
+"""Test iodata.formats.mwfn module."""
+
+
+import numpy as np
+from numpy.testing import assert_equal, assert_allclose
+from ..api import load_one
+from ..overlap import compute_overlap
+
+try:
+    from importlib_resources import path
+except ImportError:
+    from importlib.resources import path
+
+
+def load_helper(fn):
+    """Load a test file with iodata.iodata.load_one."""
+    with path('iodata.test.data', fn) as absfn:
+        return load_one(absfn)
+
+
+# pylint: disable=too-many-statements
+def test_load_mwfn_ch3_rohf_g03():
+    mol = load_helper('ch3_rohf_sto3g_g03_fchk_multiwfn3.7.mwfn')
+    assert_equal(mol.mo.occs.shape[0], mol.mo.coeffs.shape[1])
+    assert_equal(mol.mo.occs.min(), 0.0)
+    assert_equal(mol.mo.occs.max(), 2.0)
+    assert_equal(mol.extra['full_virial_ratio'], 2.00174844)
+    assert_equal(mol.extra['nindbasis'], 8)
+    assert_equal(np.sum([shell.nprim * shell.nbasis for shell in mol.obasis.shells]), 24)
+    assert_equal(len(mol.obasis.shells), 6)
+    assert_equal(np.sum([shell.nprim for shell in mol.obasis.shells]), 18)
+    assert_equal(mol.charge, 0.0)
+    assert_equal(mol.nelec, 9)
+    assert_equal(mol.natom, 4)
+    assert_equal(mol.energy, -3.90732095E+01)
+    assert_allclose([shell.angmoms[0] for shell in mol.obasis.shells], [0, 0, 1, 0, 0, 0])
+    assert_allclose([shell.icenter for shell in mol.obasis.shells], [0, 0, 0, 1, 2, 3])
+    assert_allclose([shell.nprim for shell in mol.obasis.shells], [3, 3, 3, 3, 3, 3])
+    exponents1 = np.array([7.16168373E+01, 1.30450963E+01, 3.53051216E+00])
+    exponents2 = np.array([2.94124936E+00, 6.83483096E-01, 2.22289916E-01])
+    exponents3 = np.array([2.94124936E+00, 6.83483096E-01, 2.22289916E-01])
+    exponents4 = np.array([3.42525091E+00, 6.23913730E-01, 1.68855404E-01])
+    assert_allclose(mol.obasis.shells[0].exponents, exponents1)
+    assert_allclose(mol.obasis.shells[1].exponents, exponents2)
+    assert_allclose(mol.obasis.shells[2].exponents, exponents3)
+    assert_allclose(mol.obasis.shells[3].exponents, exponents4)
+    assert_allclose(mol.obasis.shells[4].exponents, exponents4)
+    assert_allclose(mol.obasis.shells[5].exponents, exponents4)
+    coeffs1 = np.array([[1.54328967E-01], [5.35328142E-01], [4.44634542E-01]])
+    coeffs2 = np.array([[-9.99672292E-02], [3.99512826E-01], [7.00115469E-01]])
+    coeffs3 = np.array([[1.55916275E-01], [6.07683719E-01], [3.91957393E-01]])
+    coeffs4 = np.array([[1.54328967E-01], [5.35328142E-01], [4.44634542E-01]])
+    assert_allclose(mol.obasis.shells[0].coeffs, coeffs1)
+    assert_allclose(mol.obasis.shells[1].coeffs, coeffs2)
+    assert_allclose(mol.obasis.shells[2].coeffs, coeffs3)
+    assert_allclose(mol.obasis.shells[3].coeffs, coeffs4)
+    assert_allclose(mol.obasis.shells[4].coeffs, coeffs4)
+    assert_allclose(mol.obasis.shells[5].coeffs, coeffs4)
+    # test first molecular orbital information
+    coeff = np.array([9.92532359E-01, 3.42148679E-02, 3.30477771E-06, - 1.97321450E-03,
+                      0.00000000E+00, -6.94439001E-03, - 6.94439001E-03, - 6.94539905E-03])
+    assert_equal(mol.mo.coeffs[:, 0], coeff)
+    mo_energies = np.array([-1.09902284E+01, -8.36918686E-01, -5.24254982E-01, -5.23802785E-01,
+                            -1.26686819E-02, 6.64707810E-01, 7.68278159E-01, 7.69362712E-01])
+    assert_allclose(mol.mo.energies, mo_energies)
+    assert_equal(mol.mo.occs[0], 2.000000)
+    assert_equal(mol.extra['mo_sym'][0], '?')
+    # test that for the same molecule fchk and mwfn generate the same objects.
+    olp = compute_overlap(mol.obasis, mol.atcoords)
+    mol2 = load_helper('ch3_rohf_sto3g_g03.fchk')
+    olp_fchk = compute_overlap(mol2.obasis, mol2.atcoords)
+    assert_allclose(mol.atcoords, mol2.atcoords, atol=1E-7, rtol=1E-7)
+    assert_allclose(mol2.obasis.shells[0].coeffs, coeffs1)
+    # Mind the gap, I mean... the SP contraction
+    assert_allclose(mol2.obasis.shells[1].coeffs[:, 0], np.squeeze(coeffs2.T))
+    assert_allclose(mol2.obasis.shells[1].coeffs[:, 1], np.squeeze(coeffs3.T))
+    assert_allclose(mol2.obasis.shells[3].coeffs, coeffs4)
+    assert_allclose(mol2.obasis.shells[4].coeffs, coeffs4)
+    assert_allclose(olp, olp_fchk, atol=1E-7, rtol=1E-7)
+
+
+def test_load_mwfn_ch3_hf_g03():
+    mol = load_helper('ch3_hf_sto3g_fchk_multiwfn3.7.mwfn')
+    assert_equal(mol.mo.occs.shape[0], mol.mo.coeffs.shape[1])
+    assert_equal(mol.extra['wfntype'], 1)
+    # test first molecular orbital information
+    coeff = np.array([9.91912304E-01, 3.68365244E-02, 9.23239012E-04, 9.05953703E-04,
+                      9.05953703E-04, -7.36810756E-03, - 7.36810756E-03, - 7.36919429E-03])
+    assert_equal(mol.mo.coeffs[:, 0], coeff)
+    mo_energies = np.array([-1.10094534E+01, -9.07622407E-01, -5.37709620E-01, -5.37273275E-01,
+                            -3.63936540E-01, 6.48361367E-01, 7.58140704E-01, 7.59223157E-01,
+                            -1.09780991E+01, -8.01569083E-01, -5.19454722E-01, -5.18988806E-01,
+                            3.28562907E-01, 7.04456296E-01, 7.88139770E-01, 7.89228899E-01])
+    assert_allclose(mol.mo.energies, mo_energies)
+    assert_equal(mol.mo.occs[0], 1.000000)
+    assert_equal(mol.extra['mo_sym'][0], '?')
+    # test that for the same molecule fchk and mwfn generate the same objects.
+    olp = compute_overlap(mol.obasis, mol.atcoords)
+    mol2 = load_helper('ch3_hf_sto3g.fchk')
+    olp_fchk = compute_overlap(mol2.obasis, mol2.atcoords)
+    assert_allclose(mol.atcoords, mol2.atcoords, atol=1E-7, rtol=1E-7)
+    assert_allclose(olp, olp_fchk, atol=1E-7, rtol=1E-7)
+
+
+def test_nelec_charge():
+    mol1 = load_helper('ch3_rohf_sto3g_g03_fchk_multiwfn3.7.mwfn')
+    assert mol1.nelec == 9
+    assert mol1.charge == 0
+    mol2 = load_helper('he_spdfgh_virtual_fchk_multiwfn3.7.mwfn')
+    assert mol2.nelec == 2
+    assert mol2.charge == 0
+    mol3 = load_helper('ch3_hf_sto3g_fchk_multiwfn3.7.mwfn')
+    assert mol3.nelec == 9
+    assert mol3.charge == 0
+
+
+def test_load_mwfn_he_spdfgh_g03():
+    mol = load_helper('he_spdfgh_virtual_fchk_multiwfn3.7.mwfn')
+    assert_equal(mol.mo.occs.shape[0], mol.mo.coeffs.shape[1])
+    assert_equal(mol.extra['wfntype'], 0)
+    # test first molecular orbital information
+    coeff = np.array([
+        8.17125208E-01, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 1.58772965E-02,
+        1.58772965E-02, 1.58772965E-02, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        7.73667846E-02, 0.00000000E+00, 4.53013505E-02, 0.00000000E+00, 7.73667846E-02,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 4.53013505E-02,
+        0.00000000E+00, 4.53013505E-02, 0.00000000E+00, 0.00000000E+00, 7.73667846E-02,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
+        0.00000000E+00])
+
+    assert_equal(mol.mo.coeffs[:, 0], coeff)
+    mo_energies = np.array([-3.83109139E-01, 6.72890652E-02, 6.72890652E-02, 6.72890652E-02,
+                            3.33282755E-01, 5.51389775E-01, 5.51389775E-01, 5.51389775E-01,
+                            5.51389775E-01, 5.51389775E-01, 8.85311032E-01, 8.85311032E-01,
+                            8.85311032E-01, 1.19945800E+00, 1.37176438E+00, 1.37176438E+00,
+                            1.37176438E+00, 1.37176438E+00, 1.37176438E+00, 1.37176438E+00,
+                            1.37176438E+00, 1.89666973E+00, 1.89666973E+00, 1.89666973E+00,
+                            ])
+    assert_allclose(mol.mo.energies[:24], mo_energies)
+    # energies were truncated at 24 entries, this checks the last energy entry
+    assert mol.mo.energies[55] == 6.12473238E+00
+    assert_equal(mol.mo.occs[0], 2.000000)
+    assert_equal(mol.extra['mo_sym'][0], '?')
+    # this tests thhe last of the molecular orbital entries
+    assert_equal(mol.mo.occs[55], 0.000000)
+    assert_equal(mol.extra['mo_sym'][55], '?')
+    # test that for the same molecule fchk and mwfn generate the same objects.
+    olp = compute_overlap(mol.obasis, mol.atcoords)
+    mol2 = load_helper('he_spdfgh_virtual.fchk')
+    olp_fchk = compute_overlap(mol2.obasis, mol2.atcoords)
+    assert_allclose(mol.atcoords, mol2.atcoords, atol=1E-7, rtol=1E-7)
+    assert_allclose(olp, olp_fchk, atol=1E-7, rtol=1E-7)