[molpro-user] bug in SAPT?

[Andreas Hesselmann]

Dear Glen,

please set fitlevel=3 in your input file. This is required
for generating the fitting coefficients for dispersion and
also the induction energy if the latter is calculated
noniteratively. Fitlevels lower than 3 are more for testing
the accuracy of different density fitting approximations in 
DFT-SAPT.

Best wishes,
Andreas




On Monday 13 October 2008 03:58, Glen Jenness wrote:
> Dear Users,
> I'm doing some DF-DFT-SAPT calculations with Molpro2008, and I've noticed
> something.
>
> If you have nlexfac>0. it sets ICPKS=1, which is iterative induction,
> which isn't what I want.  I need it to do induction noninteratively.  So I
> set nlexfac=0. and run it.  It sets ICPKS=0, but it doesn't do induction.
> It just does Elst and Exch.
>
> I thought the problem might be related to teh VWN factor so I set cfac=0.
> and I still got teh same behavior.
>
> I've attached the output with cfac=0. and nlesfac=0. as the output with
> cfac removed isn't any different.
>
> Glen Jenness
>
>
> Jordan Group
> Department of Chemistry
> University of Pittsburgh

-- 
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Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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