Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
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examples m2a 4.2.0 Jan 28, 2018
pub Bug fix in EDFlib: maximum at R=0 May 11, 2018
src Bug fix in EDFlib: maximum at R=0 May 11, 2018
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README.md ref. update Sep 6, 2018
m2a-logo.png ver.4.0.0 Jun 2, 2016
m2a-loop.png ver.3.2.0 Dec 22, 2015

README.md

Molden2AIM

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

Recent Changes

Version 4.2.1 (05/11/2018).

  1. The EDF library has been updated for the following cores/elements: ncore = 2 (B), 10 (Na), 28 (Cu, Pd, I, Xe, Cs, Sm, Eu, Gd, Tb), 46 (Cd, Xe), 78 (Pa, Es, Fm), and 92 (Cn, Nh). It's found that these old EDFs may produce a local minimum at R = 0 and lead to a (3,+3) critical point wrongly. Thank Dr. Tian Lu for reporting the problem.
  2. The fitting program denfit.f90 has been modified for the above problem.

Version 4.2.0 (01/29/2018).

  1. Recoding in Fortran90.
  2. ReOrdAtm: bug fix for dummy atoms.
  3. The Molden file generated by NWChem (>= 6.8) has been supported.

Features

  • After the *.47 file being generated, it can calculate the generalized Wiberg bond order indices (GWBO) in MO (see I. Mayer, C.P.L. 97, 270, 1983). In the case of closed-shell system, they are the Mayer bond orders (MBO) in MO.
  • It saves AIM's WFX data file, which can be read by AIMALL, Critic2, DensToolKit, GPView, Multiwfn, or ORBKIT. An atomic EDF library (Z=3-120) has been included (see W. Zou, Z. Cai, J. Wang, K. Xin, An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials, J. Comput. Chem. 2018, 39, 1697-1706).

Compilation

> F90 -O3 edflib.f90 molden2aim.f90 -o molden2aim.exe

where F90 can be gfortran, g95, pgf90, ifort, or other Fortran90 compilers.

Running Molden2AIM

  • Windows
  1. Put molden2aim.exe, MOLDEN file, and (optional) m2a-dos.ini into the same folder.
  2. Rename m2a-dos.ini to m2a.ini.
  3. If necessary, insert a [Program] program_name line into the MOLDEN file, or edit the program parameter in m2a.ini (you can also setup other parameters there).
  4. If ECP or MCP is used, insert a [Core] or [Pseudo] segment into the MOLDEN file. See below for the format and examples.
  5. Double-click molden2aim.exe, and then type in the name of the MOLDEN file.
  • Unix/Linux/MacOS
  1. Put molden2aim.exe, MOLDEN file, and (optional) m2a-unix.ini into the same folder.

  2. Rename m2a-unix.ini to m2a.ini.

  3. If necessary, insert a [Program] program_name line into the MOLDEN file, or edit the program parameter in m2a.ini (you can also setup other parameters there).

  4. If ECP or MCP is used, insert a [Core] or [Pseudo] segment into the MOLDEN file. See below for the format and examples.

  5. In the terminal, type in

    ./molden2aim.exe

    and then type in the name of the MOLDEN file.

ECP/MCP

In the case of ECP or MCP, a segment of [Core] should be defined in the MOLDEN file. The format is

	[Core]
	Iatom : Ncore     or    Element: Ncore
	...

where Ncore is the number of core electrons replaced by ECP or MCP. Atom/element with Ncore=0 can be ignored. For example, for a cluster with the atoms N_1, N_2, N_3, Pt_4, and Pt_5, it can be

	[Core]
	Pt: 60
	N : 2
	2 : 0

This means that the numbers of core electron are 60 in Pt_4 and Pt_5 and 2 in N_1 and N_3. In N_2 the number of core electron is set to 2 but then reset to 0. It is equivalent to

	[Core]
	1 : 2
	3 : 2
	4 : 60
	5 : 60

Another way is to define a segment of [Pseudo] in the MOLDEN file, which is supported by Molden. The format is

[Pseudo]
Name1   IAtom1   ZA1-Ncore1
Name2   IAtom2   ZA2-Ncore2
	...

About the Molden file

MOLDEN (or GAB) files generated by the the following programs are fully or partly supported by Molden2AIM at present.

See readme.html for details.

Examples of applications can be found in W. Zou, D. Nori-Shargh, and J. E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, J. Phys. Chem. A, 2013, 117, 207-212.