CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian
- From: Decai Yu <decaiyu23[-]yahoo.com>
- Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in
Gaussian
- Date: Sun, 9 Jan 2011 05:44:54 -0800 (PST)
Sent to CCL by: Decai Yu [decaiyu23]![yahoo.com]
Dave,
Thanks.
But how about CCSD?
Are there any way to get CCSD energies without spin contamination?
Decai
--- On Sat, 1/8/11, Close, David M. CLOSEDa/mail.etsu.edu
<owner-chemistry^^ccl.net> wrote:
> From: Close, David M. CLOSEDa/mail.etsu.edu
<owner-chemistry^^ccl.net>
> Subject: CCL:G: eliminate Spin Contamination for CCSD and MP2 in Gaussian
> To: "Yu, Decai " <decaiyu23^^yahoo.com>
> Date: Saturday, January 8, 2011, 9:56 AM
>
> 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 Yuhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt
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