Molden2AIM

Features

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

The MOLDEN (or GAB) file can be generated using the following quantum chemistry programs, but some of them have not been supported by Molden2AIM.

1.MOLPROSupported.
2.MOLCASBoth spherical and Cartesian functions are supported except their combinations; in the case of Cartesian functions insert a command line
[Program] Molcas
into the MOLDEN file or specify PROGRAM=6 in the m2a.ini file.
3.deMon2kSupported.
4.Q-ChemSpherical S, P, D, and F or Cartesian S, P, and D basis functions.
5.CFourUse a fixed reorderdf.F a), and insert a command line
[Program] Cfour
into the MOLDEN file or specify PROGRAM=2 in the m2a.ini file.
6.TurbomoleInsert a command line
[Program] Turbomole
into the MOLDEN file or specify PROGRAM=3 in the m2a.ini file.
7.ORCAInsert a command line
[Program] Orca
into the MOLDEN file or specify PROGRAM=1 in the m2a.ini file.
8.ColumbusNatural orbitals from MCSCF or CI with Cartesian SPDF functions b). Thanks to Dr. Marat Talipov for testing.
9.PrirodaThanks to Dr. Evgeniy Pankratyev for testing.
10.DALTON(> Ver.2013) HF c)/DFT c)/MP2/MCSCF with spherical basis functions.
11.TeraChemS, P, D, and F basis functions are supported.
12.ACES-II 2.9Use a fixed reorder.F d), and insert a command line
[Program] aces2
into the MOLDEN file or specify PROGRAM=5 in the m2a.ini file.
13.NWChem(>= Ver. 6.8) Using MOLDEN_NORM JANPA or NONE to generate a MOLDEN file. See the attached examples.
14.BDFNR and SR with GTO. Thanks to Dr. Bingbing Suo for testing.
15.PSI4Spherical basis functions only; insert a command line
[Program] PSI4
into the MOLDEN file or specify PROGRAM=7 in the m2a.ini file.
16.CADPACThe utility program cad2mol.f in Molden is required to generate a MOLDEN file.
17.MRCCBoth spherical and Cartesian functions are supported e). In the case of Cartesian functions insert a command line
[Program] MRCC
into the MOLDEN file or specify PROGRAM=8 in the m2a.ini file.
18.NBO6(> May.2014) Both spherical and Cartesian functions are supported. You have to insert a command line
[Program] NBO6
into the MOLDEN file or specify PROGRAM=9 in the m2a.ini file.
19.MoldenMolden can read geometry, basis functions, and MOs from the output file of Gaussian/Gamess/Gamess-UK/Firefly/Q-Chem, and save a standard MOLDEN file via Write/Molden Format. However, in the case of Q-Chem, only s and p basis functions can get correct results.

Gamess/Gamess-UK/Firefly: no special keywords/options are needed

Gaussian: specify the keywords/options GFINPUT IOP(6/7=3)

Q-Chem: use the following keywords/options in $REM
  PRINT_GENERAL_BASIS=TRUE
  PRINT_ORBITALS=TRUE
  SCF_FINAL_PRINT=2

20.GabeditGabedit can read geometry, basis functions, and MOs from the output file of Gaussian, Gamess, and Firefly programs, and save a GAB file. However, in the cases of Gamess and Firefly, only s, p, and d basis functions can get correct results. Other QC programs are not supported.
21.MultiWFNMultiWFN can read fchk file of Gaussian and Q-Chem, and save a MOLDEN file through the options 100/2/6. Until g basis functions are supported.
22.PySCFSupported.
23.CrystalOnly the 0D-molecule calculation with spdf functions is supported; insert a command line
[Program] crystal
into the MOLDEN file or specify PROGRAM=10 in the m2a.ini file.
About how to save a MOLDEN file, see this link.
24.StoBeSupported.
25.NRLMOLTo be tested.
26.SeqQuestTo be tested.
27.BagelTo be tested.
28.ADFNot supported.
28.JaguarNot supported f).

a) (CFour) Put reorderdf.F into $CFour/libr, and recompile the CFour program.
b)
(Columbus) Dalton AO integrals have to be used; spherical basis functions cannot pass the examination; occupation numbers of HF and MCSCF MOs are wrong.
c) (Dalton 2013) Occupation numbers of HF and DFT are all zero values by mistake. One has to correct them by hand or by writing a script. No such a problem in Dalton 2015.
d) (ACES-II) Put reorder.F into $ACES-II-2.9.0/a2proc, and recompile the ACES-II 2.9 program. To reduce numerical errors, it is also recommended to modify $ACES-II-2.9.0/a2proc/molden_rdorb.F: replace the line 170
  130 format(I4,A,F12.6)
  by
  130 format(I4,A,F18.10)
e) (MRCC
) To use spherical functions correctly, you have to update to the latest version of MRCC.
f) (Jaguar) One can insert a command line
  [Program] Jaguar
  into the MOLDEN file or specify PROGRAM=4 in the m2a.ini file. However, the generated WFN file maybe cannot pass the checking of normalization.

Saving a MOLDEN or GAB file using Molden or Gabedit

Limitations

  • In general, only S, P, D, F, and G Gaussian basis functions are supported by Molden2AIM. AIMALL, Critic2, and Multiwfn can also use H functions, however, which are not supported by the MOLDEN format at present.
  • The total energy and virial ratio printed at the end of the WFN and WFX files do not make sense. If they are used in your AIM analysis, please modify them manually.
  • The data saved in the *.47 file are very limited. For example, the "Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis" cannot be performed since the Fock matrix is absent.
  • Because of some uncertainties in the MOLDEN format, now the atomic indices must be ordered ascendingly (this is always checked). If not, a utility program roa (ReOrdAtm.f90) in util can be used to correct the MOLDEN file.