[molpro-user] SAPT implementation with ECP

[Neeraj Rai]

Hi,

   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.


-- 
Regards,
Neeraj.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100107/e711bb0c/attachment.html>