Adfnbo, gennbo: NBO analysis
Dr. Autschbach, SCM, and Prof. Weinhold have collaborated to prepare a simple in
put file generator, called adfnbo, for
the GENNBO program of Prof. Weinholds Natural Bond Orbital (NBO) 5.0 package:
http://www.chem.wisc.edu/~nbo5
The GENNBO executable is included in the
ADF distribution and can be enabled via the license file
for all those who buy an NBO manual from either the NBO authors
or from SCM (info@scm.com).
An extensive documentation of GENNBO is part of the NBO manual.
ADFNBO is currently suitable only for spin-restricted calculations
and its application to frozen-core basis sets also needs to be
further tested.
Next a brief summary of the capabilities of GENNBO is given (by Prof. Weinhold).
GENNBO implements most capabilities of the full NBO 5.0 program suite
as described on the NBO website:
http://www.chem.wisc.edu/~nbo5
These include determination of natural atomic orbitals (NAOs), bond orbitals
(NBOs), and localized MOs (NLMOs), as well as the associated NPA
(atomic charges and orbital populations) and NRT (resonance structures,
weightings, bond orders) valence descriptors, for a wide variety of
uncorrelated and correlated (variational, perturbative, or density
functional) theoretical levels. GENNBO-supported options include
all keywords except those explicitly requiring interactive communication
with the host electronic structure system (viz., $DEL deletions, NEDA,
NCS, NJC). The GENNBO program typically sits conveniently on the
PC desktop, ready to analyze (or re-analyze at will, with altered
options) the final results of a complex ADF calculation performed
on a remote cluster.
GENNBO "communicates" with the original ADF calculation through an archive file (JOB.47 file, preserving all necessary details of the final density) that is initially generated by ADF and subsequently becomes the input file for GENNBO. The .47 file contains a standard $NBO ... $END keylist that can be edited with a standard word processor or text editor to include chosen NBO keyword options, just as though they might have appeared in the original input stream of an interactive ADFNBO run. The stand-alone GENNBO program therefore allows many alternative NBO analysis options to be explored at leisure, without costly re-calculation of the wave function.
