CCL:G: quartet excited states/Gaussian manual example
- From: "Bryan Wong" <usagi01~!~gmail.com>
- Subject: CCL:G: quartet excited states/Gaussian manual example
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