[molpro-user] Density Fitting SAPT

[Andreas Hesselmann]

Dear Glen,

your input for the fitting basis sets is incorrect.
It should read e.g.

basis={
default,avdz
set,jkfit
default,vtz/jkfit
set,mp2fit
default,vdz/mp2fit}

(compare also DF-SAPT testjobs in corresponding directory).

Furthermore I would recommend to use the avdz-MP2Fit
basis instead of the vdz-MP2Fit.

Andreas


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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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