Programs

Molden2AIM 　
　 Version 2.0.7 (05/10/2013)
It converts the data format from Molden to AIM's WFN. The latter format can be used in AIMPAC, AIM2000, AIMALL, PAMoC, TopMoD, Xaim, MORPHY98, Multiwfn, ProMolden, and so on.
Molden file can be generated using the following quantum chemistry softwares, but some of them have not been supported by Molden2AIM.
1. MOLPRO
2. MOLCAS (spherical basis functions only)
3. deMon2k
4. Q-Chem (spherical S, P, D, and F or Cartesian S, P, and D basis functions)
5. CFour (S, P, D, and F basis functions; 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^*; thanks to Dr. Marat Talipov for testing)
9. Priroda (thanks to Dr. Evgeniy Pankratyev for testing)
10.BDF (NR and SR only; not tested)
11.PSI4 (not tested)
12.StoBe (not tested)
13.ACES II and III (not supported)
14.DALTON (not supported)
15.Jaguar (not supported)
16.TeraChem (not supported)
^* (Columbus) Dalton AO integrals have to be used; spherical basis functions cannot pass the examination; occupation numbers of HF and MCSCF MOs are wrong.
Limitations:
1. In general, only S, P, D, F, and G Gaussian basis functions are supported by Molden2AIM. AIMALL can also use H functions, but the Molden format can not.
2. ECP or MCP is not supported because there is no ECP data block in the Molden format. See AIMALL for the analysis using ECP.
3. 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, 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.
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 C_2v for CO2, C_s 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.

Molden2AIM
	Version 2.0.7 (05/10/2013) It converts the data format from Molden to AIM's WFN. The latter format can be used in AIMPAC, AIM2000, AIMALL, PAMoC, TopMoD, Xaim, MORPHY98, Multiwfn, ProMolden, and so on. Molden file can be generated using the following quantum chemistry softwares, but some of them have not been supported by Molden2AIM. 1. MOLPRO 2. MOLCAS (spherical basis functions only) 3. deMon2k 4. Q-Chem (spherical S, P, D, and F or Cartesian S, P, and D basis functions) 5. CFour (S, P, D, and F basis functions; 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^; thanks to Dr. Marat Talipov for testing) 9. Priroda (thanks to Dr. Evgeniy Pankratyev for testing) 10.BDF (NR and SR only; not tested) 11.PSI4 (not tested) 12.StoBe (not tested) 13.ACES II and III (not supported) 14.DALTON (not supported) 15.Jaguar (not supported) 16.TeraChem (not supported) ^ (Columbus) Dalton AO integrals have to be used; spherical basis functions cannot pass the examination; occupation numbers of HF and MCSCF MOs are wrong. Limitations: 1. In general, only S, P, D, F, and G Gaussian basis functions are supported by Molden2AIM. AIMALL can also use H functions, but the Molden format can not. 2. ECP or MCP is not supported because there is no ECP data block in the Molden format. See AIMALL for the analysis using ECP. 3. 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, 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. 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 C_2v for CO2, C_s 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.