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At its core, the NBO program requires
only minimal information from a
host electronic structure system (ESS)
program: the 1e density matrix (in unspecified
AO basis) and the corresponding overlap matrix and angular
symmetry labels (s,p,d,...) of the AOs. Neither the spatial
forms of AOs (whether Gaussian-type, Slater-type, etc.) nor
any other type of structural or energetic information
is required for basic NAO/NBO/NLMO/NRT tasks.
However,
many additional NBO analysis options
(PLOT, 2nd-order energetic analysis,
$DEL-deletions,
NMR properties analysis, etc.) become available
as additional information is
provided from the ESS host. In many cases,
the ESS/NBO information flow is passive
and one-way (e.g., spatial information
for PLOT output, or the converged Fock/Kohn-Sham matrix
for energetic analysis, etc.), and non-interactive
"stand-alone" GenNBO
functionality suffices. However, more powerful ESS/NBO
applications (such as $DEL-deletions or NEDA) require
full two-way interactivity, which required
binary linking in pre-NBO6 versions. That technical hurdle
is removed in NBO7.
NBO7 is based on a message-passing
protocol that allows free-standing ESS and NBO7 binaries to
communicate and perform complex
ESS/NBO7 "cooperative binary-pair" tasks. The NBO Team can
provide the necessary snippets of template fortran freeware
(and other technical assistance, as required)
that allow your ESS
program to begin interacting with an accessible NBO program.
The virtual ESS/NBO7 interface can be as
simple or complex as you wish, depending on the message types
you choose to implement (one- or two-way,
services or requests for services, etc.). In principle,
virtually any ESS can now implement the powerful
$DEL-deletions, NEDA, NCS, and other interactive options
that were previously accessible only in linked
Gaussian/NBO5 or GAMESS/NBO5 configurations. In addition,
many other types of NBO-based CAS/CC/CI methods and
specialized property analyses can now be implemented
to enhance the unique capabilities of
your ESS.
Contact Eric Glendening (eric.glendening@indstate.edu) for
further information on building NBO7-compatibility
into your ESS program.
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