From owner-chemistry@ccl.net Thu Jan  5 13:01:00 2012
From: "eurisco1_._pochta.ru" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL:G: G09: RASSCF route section
Message-Id: <-46117-120105124938-3628-1SMmjSR6vkaPLadYLEu52Q ~~ server.ccl.net>
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Date: Thu, 5 Jan 2012 21:49:00 +0400
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Sent to CCL by: [eurisco1-.-pochta.ru]
Dear Vera Cathrine,

In GAUSSIAN notation the active space described by you will be defined by # 
CAS(16,14,RASSCF(2,5,2,3)).
Then let you start the calculation and check whether your choice is 
consistent with something.

I hope that it will be helpful.

Sincerely,
Ol Ga


-----Исходное сообщение----- 
> From: Vera Cathrine vera.cathrine(-)yahoo.com
Sent: Thursday, January 05, 2012 6:20 PM
To: Ga, Ol 
Subject: CCL:G: G09: RASSCF route section


Sent to CCL by: "Vera  Cathrine" [vera.cathrine#yahoo.com]
Dear All,
I am having difficulty with defining my route section for a G09 RASSCF 
calculation. The Gaussian manual shows
# CAS(16,18,RASSCF(1,2,3,4)) 6-31G(d)
as a example. But I dont understand what are the numbers in RASSF option 
stand for each? The description is not clear for me.

For instance I want to perform RASSCF of CASS(16,14)
using 5 orbitals in RAS1, 6 orbitals in RAS2 and 3 orbitals in RAS3 while I 
ham having 2 holes in RAS1 and 2 electrons in RAS3. The notation I am 
familiar with is RASSCF(16,5+6+3)[2,2].
I dont know how specify the equivalent route section for that in G09.
I would appreciate if anybody could help me in.
Best regards,
Verahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt