CCL:G: starting guess from unrestricted DFT for CAS-SCF in G09
- From: "Barbara Fresch" <bfresch%%ulg.ac.be>
- Subject: CCL:G: starting guess from unrestricted DFT for CAS-SCF in
G09
- Date: Wed, 4 Jan 2012 12:39:03 -0500
Sent to CCL by: "Barbara Fresch" [bfresch^-^ulg.ac.be]
hello everybody,
i'm trying to obtain the CASSCF wavefunction of the ground state of a metal
cluster with G09.
I want to select the active space from the orbitals obtained by an unrestricted
B3LYP optimization. I can also use those orbitals as starting guess for the
CASSCF (I just use Guess=Read).
Here where I'm confused: since from the unrestricted-DFT one obtains two set of
orbitals (the alpha and the beta orbitals) while as far as i understood the
CASSCF wavefunction is a combination of restricted determinants, how the initial
guess is adapted? Does Gaussian use only e.g. the alpha set of orbitals?
thanks in advance for your help.
Barbara Fresch
e-mail: bfresch\a/ulg.ac.be