CCL:G: G09: RASSCF route section
- From: <eurisco1~!~pochta.ru>
- Subject: CCL:G: G09: RASSCF route section
- Date: Thu, 5 Jan 2012 21:49:00 +0400
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