Programs

 

Molden2AIM 
 

Version 3.0.5 (11/21/2014).
1. The Molden file generated by MRCC is supported.

Features

1. It converts the data format from Molden to AIM's WFN. The latter format can be read by AIMPAC, AIMPAC2, AIM2000, AIMALL, AIM-UC, DGrid, MORPHY98, Multiwfn, PAMoC, ProMolden, TopChem, TopMoD, Xaim, and so on.
2. It saves NBO's *.47 data file. One can do NBO analysis using the stand-alone GENNBO program.

The WFX format will be supported in future.

About the Molden file

Molden 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 2013HF 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.NWChemUsing JANPA/nwchem2molden to generate MOLDEN file.
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 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.StoBeTo be tested
19.ADFNot supported.
20.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.
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.

Limitations

1. In general, only S, P, D, F, and G Gaussian basis functions are supported by Molden2AIM. AIMALL and Multiwfn can also use H functions, however, which are not supported by the Molden format at present.
2. The total energy and virial ratio printed on the last line of the WFN file do not make sense. If they are used in your AIM analysis, please modify them manually.
3. 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.
4. 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.

NBO2Molden 
 Version 1.0.2 (12/25/2010)

It saves NBO's plot files (*.31 ~ *.40) into Molden format, which can be plotted using Molden, GabEdit, MacMolPlt, JMol, and so on.

MolBO 
 

Version 2.1.5 (07/04/2014)
Some wrong comments in the source code have been corrected. The format of geometry is a little adjusted for NBO 6.

It reads basis sets, overlap matrix, Fork matrix, density matrix, ... from MOLPRO's output file (use GPRINT and MATROP commands to obtain these data; see the examples), and prepares NBO's *.47 file. It also calculates Mayer's bond orders (MBO).

Electronic density can be computed using the following theoretical methods:
1. SCF: RHF, ROHF, UHF, RDFT, RODFT, UDFT
2. Density Fitting (nosym): DF-HF, DF-KS
3. Post-HF: MP2, MP3, CCSD, QCISD, QCISD(T), EOM-CCSD, Full-CI
4. Local Post-HF (nosym): LMP2
5. MC/MR: MCSCF, CASVB, MRCI (including SRCI), CASPT2 (including SRMP2)

Supports:
1. MOLPRO 2006 - 2010. Lower MOLPRO versions were not tested. See NBO 6 for better support of MOLPRO 2012 and higher versions.
2. NBO 3.1 and 5.x. Versions 4.x and 6.x have not been tested, but there should be no problem.

Limitations:
1. Symmetry equivalent atoms are not allowed. It is necessary to decrease the symmetry until all the atoms are symmetry unique. For example, use C2v for CO2, Cs for H2O, and C1 for CF4. If you want to use high symmetry in your MOLPRO calculation, please save Molden file and try the Molden2AIM program above.
2. For the all-electron relativistic calculations (DKHn), do not print kinetic energy and potential energy matrices because they are non-relativistic.
Please read the manual for other questions.