CCL:G: G09: RASSCF route section



 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