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#! Maximum Overlap Method (MOM) Test.
#!
#! MOM is designed to stabilize SCF convergence
#! and to target excited Slater determinants directly.
#
# The latter is somewhat dicey, you never know what
# you are going to find.
# Standard water molecule
molecule water {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
# => Ground state SCF <= #
# Occupied Orbitals:
# 1 1A1 -20.55
# 2 2A1 -1.32
# 3 1B2 -0.68
# 4 3A1 -0.56
# 5 1B1 -0.49
# ----------
# 6 4A1 0.17
# 7 2B2 0.25
# ......
#
# Total Energy -76.021418
set {
basis cc-pvdz
e_convergence 12
d_convergence 10
reference rhf
scf_type pk
}
E = energy('scf')
# => First excited singlet (AB 1B1->AB 4A1) <= #
# Total Energy -75.277551
set {
reference rhf
# Give the ground-state orbitals 10 iterations to settle
mom_start 10
# Annihilate absolute orbital 5 (the HOMO)
mom_occ [5]
# Create absolute orbital 6 instead (the LUMO)
mom_vir [6]
}
E = energy('scf')
# => Core-excited singlet (AB 3A1->AB 4A1) <= #
# Total Energy -75.091928
set {
reference rhf
mom_start 10
# Annihilate absolute orbital 4 (the HOMO - 1)
mom_occ [4]
# Create absolute orbital 6 instead (the LUMO)
mom_vir [6]
}
E = energy('scf')
# => First excited triplet (B 1B1->A 4A1) <= #
# NOTE: - is used to index beta obitals in UHF
# + is used to index alpha orbitals in UHF
# Total Energy -75.792007
set {
# Use UHF for spin-flip
reference uhf
mom_start 10
# Annihilate absolute beta orbital 5 (the HOMO)
mom_occ [-5]
# Create absolute alpha orbital 6 instead (the LUMO)
mom_vir [6]
}
E = energy('scf')
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