From owner-chemistry@ccl.net Tue Jan 31 14:47:00 2006
From: "Bryan Wong usagi01^-^gmail.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL:G: quartet excited states/Gaussian manual example
Message-Id: <-30725-060131140957-28551-eIHOxR2X4oPLGLCCW9UTNw-$-server.ccl.net>
X-Original-From: "Bryan  Wong" <usagi01~!~gmail.com>


Sent to CCL by: "Bryan  Wong" [usagi01|a|gmail.com]
Hi,

     I would like to calculate the lowest 3 quartet states of the neutral CaF radical using the SAC-CI program in Gaussian.

     My question is should the route section of my input be for the closed shell reference state:

 SAC-CI=(Full,Quartet=(NState=(3,0,0,0)))/6-31G(2df,2pd)

CaF

-1 1
F
Ca  1  1.5

     Or should it be for the open shell (ROHF) reference state:

 ROHF/6-31G(2df,2pd) SAC-CI=(Full,Quartet=(NState=(3,0,0,0)))

CaF

0 2
F
Ca  1  1.5

     The online Gaussian manual (http://www.gaussian.com/g_ur/k_sac-ci.htm) on the Examples section seems to indicate that the ROHF wavefunction should be used for the quartet states, but the examples in the /g03/tests/com section (such as test648.com) indicate that the closed shell reference state should be used.

Thanks,
Bryan