[molpro-user] SAPT implementation with ECP

Neeraj Rai neerajrai at gmail.com
Thu Jan 7 16:33:59 GMT 2010


   I recently tried to SAPT implementation in molpro/2008 version and I get
strange results (way off when compared with CCSD(T)) results. Without ECP,
albeit on a different systems results match well with that from CCSD(T). I
am wondering if there something that I should be aware of when setting up
the input file (I set it up exactly the same way as if not using ECP [except
for ECP and basis set]).

   Any insight will be much appreciated. Thanks.

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