Sent to CCL by: "Close, David M."
[CLOSED-x-mail.etsu.edu]
Yu:
In the output there is the normal MP2
energy and then a PMP2 energy, followed by three values of S2.
The first
value of S2 is greater than 1? That's from the normal MP2 run. But
the next value of S2 comes from the projected MP2 run, and this should be
somewhat closer to 0.75. Is it?
Regards, Dave
Close
-----Original Message-----
> From:
owner-chemistry+closed==etsu.edu^_^ccl.net
[mailto:owner-chemistry+closed==etsu.edu^_^ccl.net] On Behalf Of Decai Yu
decaiyu23:-:yahoo.com
Sent: Friday, January 07, 2011 6:44 PM
To: Close,
David M.
Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in
Gaussian
Sent to CCL by: Decai Yu [decaiyu23,yahoo.com]
Dear
All,
I have encountered significant
spin-contamination with MP2
and CCSD using Gaussian 09.
Can anyone
comment on how to eliminate the spin
contamination using Gaussian?
Your help is appreciated.
Regards,
Decai Yu
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