[molpro-user] SAPT implementation with ECP
neerajrai at gmail.com
Thu Jan 7 16:37:22 GMT 2010
I should have mentioned that it is exchange part which is not well
reproduced. At long distances agreement is reasonable.
On Thu, Jan 7, 2010 at 11:33 AM, Neeraj Rai <neerajrai at gmail.com> wrote:
> 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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