- It converts the data format from MOLDEN to AIM's WFN. The latter format can be read by AIMPAC, AIMPAC2, AIM2000, AIMALL, AIM-UC, Critic2, DensToolKit, DGrid, MORPHY98, Multiwfn, ORBKIT, PAMoC, ProMolden, TopChem, TopMoD, Xaim, and so on. The GAB file of Gabedit is compatible.
- It saves NBO's *.47 data file. One can do NBO analysis using the stand-alone GENNBO program.
- 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.
In the case of ECP or MCP, a segment of [Core] should be defined in the MOLDEN file. The format is
Iatom : Ncore or
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
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
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
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. MOLPRO Supported. 2. MOLCAS Both spherical and Cartesian functions are supported except their combinations; in the case of Cartesian functions insert a command line
into the MOLDEN file or specify PROGRAM=6 in the m2a.ini file.
3. deMon2k Supported. 4. Q-Chem Spherical S, P, D, and F or Cartesian S, P, and D basis functions. 5. CFour Use a fixed reorderdf.F a), and insert a command line
into the MOLDEN file or specify PROGRAM=2 in the m2a.ini file.
6. Turbomole Insert a command line
into the MOLDEN file or specify PROGRAM=3 in the m2a.ini file.
7. ORCA Insert a command line
into the MOLDEN file or specify PROGRAM=1 in the m2a.ini file.
8. Columbus Natural orbitals from MCSCF or CI with Cartesian SPDF functions b). Thanks to Dr. Marat Talipov for testing. 9. Priroda Thanks to Dr. Evgeniy Pankratyev for testing. 10. DALTON (> Ver.2013) HF c)/DFT c)/MP2/MCSCF with spherical basis functions. 11. TeraChem S, P, D, and F basis functions are supported. 12. ACES-II 2.9 Use a fixed reorder.F d), and insert a command line
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. BDF NR and SR with GTO. Thanks to Dr. Bingbing Suo for testing. 15. PSI4 Spherical basis functions only; insert a command line
into the MOLDEN file or specify PROGRAM=7 in the m2a.ini file.
16. CADPAC The utility program cad2mol.f in Molden is required to generate a MOLDEN file. 17. MRCC Both spherical and Cartesian functions are supported e). In the case of Cartesian functions insert a command line
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
into the MOLDEN file or specify PROGRAM=9 in the m2a.ini file.
19. Molden Molden 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.
Gaussian: specify the keywords/options GFINPUT IOP(6/7=3)
Q-Chem: use the following keywords/options in $REM
20. Gabedit Gabedit 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. MultiWFN MultiWFN 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. PySCF Supported. 23. Crystal Only the 0D-molecule calculation with spdf functions is supported; insert a command line
into the MOLDEN file or specify PROGRAM=10 in the m2a.ini file.
About how to save a MOLDEN file, see this link.
24. StoBe Supported. 25. NRLMOL To be tested. 26. SeqQuest To be tested. 27. Bagel To be tested. 28. ADF Not supported. 28. Jaguar Not supported f).
a) (CFour) For the version 1.x and 2.0beta: put reorderdf.F into $CFour/libr, and recompile the CFour program. Do nothing for 2.1 and higher versions.
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
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
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
- 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.