NBO 5.G for Gaussian 03
What is NBO 5.G?
NBO 5.G is NBO 5.0 for Gaussian 03(TM) users. It provides
the same full-functional link compatibility with G03
source code that NBO 5.0 does for
G98 and preceding Gaussian versions. NBO 5.G is also fully compatible
with other standard ESS/NBO5 interfaces (GAMESS, NWChem,...)
supported by NBO 5.0.
Why is NBO 5.G necessary for Gaussian 03 users?
Numerous changes in Gaussian program infrastructure (COMMON blocks,
subroutine arguments and names, etc.) were introduced in Gaussian 03,
inconsistent with the earlier G9X/NBO5 interface.
What keyword options does NBO 5.G support?
NBO 5.G has been checked for interactive options supported by previous
G9X/NBO5 packages, including NCS, NJC, and $DEL energetic
analysis. NBO 5.G (unlike NBO 3.1)
also provides valid PLOT files for the
NBOView orbital
viewer. However, NBO 5.G is incompatible with PBC periodic boundary
condition options as implemented in Gaussian 03. Note also
the G03 alert concerning G03 errors
in evaluating $DEL deletion energies, a problem that is not
affected by replacing NBO 3.1 with NBO 5.G.
What special documentation is provided with NBO 5.G?
From a user's perspective, NBO keyword usage in NBO 5.G is identical
to that described in a standard NBO 5.0 program manual
(included). The only changes in documentation
are those pertaining to the
revised G03 installation procedure,
Appendix A. This procedure
is supported by the revised ENABLE.F "enabler" program,
included with the NBO 5.G distribution. See the
order form for further details.
Can NBO 5.G be used to upgrade binary G03?
No. Upgrading the l607.exe of binary G03 requires strict
consistency with the hardware and software environment
employed by Gaussian Inc., so at present only source G03
users have the possibility of this upgrade.
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