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, 5.x, and 6.x. Versions 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. If you want to use high symmetry in your MOLPRO calculation, please save a Molden file and try the Molden2AIM program.
2. For a restart calculation of MOLPRO, do not use the permanent file 1.
3. For the all-electron relativistic calculations (e.g. DKHn), do not print kinetic energy and potential energy matrices because they are non-relativistic.How to use:
1. Perform a MOLPRO (2006 or higher) calculation using the templates in /examples, according to the level of theory you want.
2. Put the MOLPRO output file into the folder of molbo.exe.
3. Run the molbo.exe binary program (double click molbo.exe under MS-WINDOWS), and type in the filename of MOLPRO's output. The extension .out/.output can be neglected.
Two files will be generated by MOLBO: the Mayer's bond orders are listed in *-mbo.out, and the *.47 file is used for NBO analysis.
4. (optional) Edit the *.47 file. The BNDIDX and NLMO options are defined by default. You can also insert other options into $NBO $END.
5. Use NBO (3.0 or higher) to do the NBO analysis.