Programs

 

Molden2AIM 
 

Version 2.2.3 (03/19/2014).
1. CheckWFN has been rewritten.

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.

WFX and NBO .47 files will be exported in future.

Molden file can be generated using the following quantum chemistry programs, but some of them have not been supported by Molden2AIM.
1. MOLPRO
2. MOLCAS (both 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)
3. deMon2k
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
  [Program] Cfour
  into the Molden file)
6. Turbomole (insert a command line
  [Program] Turbomole
  into the Molden file)
7. ORCA (insert a command line
  [Program] Orca
  into the Molden 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 2013 (HF c)/DFT c)/MP2/MCSCF with spherical basis functions)
11.TeraChem (S, P, D, and F basis functions)
12.ACES-II 2.9 (use a fixed reorder.F d), and insert a command line
  [Program] aces2
  into the Molden file)

13.BDF (NR and SR with GTO only; to be tested)
14.CADPAC (to be tested)
15.MRCC (to be tested)
16.NWChem (to be tested)
17.StoBe (to be tested)
18.ADF (not supported)
19.Jaguar (not supported e))
20.PSI4 (not supported)

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) (
Jaguar) One can insert a command line
  [Program] Jaguar
  into the Molden 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, but the Molden format can not.
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.

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 2.1.4 (06/09/2012)
A bug when NPTR > 999 is fixed.

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. Version 4.x has 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.
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.