Re: RPAC status
> From chemistry-request[ AT ]ccl.net Sat Aug 14 16:22:03 1993
> Subject: RPAC status
> To: chemistry[ AT ]ccl.net
> Organization: Laboratory for Computational Chemistry
> X-Mailer: ELM [version 2.3 PL11]
> Sender: chemistry-request[ AT ]ccl.net
> Hi all!
> Does anyone know the current status of the RPAC program?
> I thought it was supposed to be incorporated into Gaussian 9x, but
> so far it has not come to pass.
> Does anyone know if it's available independantly?
> Dan Severance
> dan[ AT ]omega.chem.yale.edu
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According to Gaussian NEWS, Vol.3 No. 1:
"Like Gaussian 90 before it, Gaussian 92 offers a built-in interface to
and coworkers' Natural Bond Orbital program (NBO; included with Gaussian 92)
and Bouman and Hansen's RPAC program (available separately). Gaussian 92
the latest releases of both programs: NBO 3.1 and RPAC 9.0.
...RPAC 9.0's primary new feature is support for second-order propagator methods
in the calculation of molecular properties, including the Second-Order
Propagator method (SOPPA) of Odershede et. al., with appropriate modifications
localized orbitals (SOLO).
It's now much easier to call both NBO and RPAC from within Gaussian, via several
new keywords that may be included on the route card. The RPA keyword requests
RPAC run at the completion of the Gaussian 92 job. here is an example route
which runs RPAC after finishing an SCF calculation:
RPAC input is included as the final section of the Gaussian 92 input stream.
In many cases the Density=Current option will need to be included as well; see
Gaussian 92 manual for details."
I do not see any mention of RPAC in my Gaussian 92 manual; perhaps I overlooked
I hope that this helps.
Eugene D. Fleischmann, Ph.D.
Cray Research, Inc.
gene[ AT ]eastrg2.cray.com