Yes, but...I think he wants to study what would more
correctly be called
a particular state of Li anion triplet.
I don't remember how Gaussian treats the degeneracy of the three p
orbitals. If Gaussian just arbitrarily picks one of the three p
orbitals, no special manipulation is needed; but if the HOMO is a
mixture of px, py, and pz it's a different story...
--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
------------------------------------------------------------------------
*From:* Computational Chemistry List [mailto:chemistry-request:at:ccl.net]
*On Behalf Of *Wayne Steinmetz
*Sent:* Friday, June 10, 2005 4:46 PM
*To:* chemistry:at:ccl.net
*Subject:* CCL:Defining orbitals
The electrons belong to the entire atom and are not constrained to any
orbital. One uses orbitals to construct the wave function. One must
be
sure that the set of orbitals, i.e. the basis set, is sufficiently
flexible to describe completely the molecular species. You are dealing
with an atomic species so a polarization basis set is probably not
needed.
Wayne E. Steinmetz
Carnegie Professor of Chemistry
Woodbadge Course Director
Chemistry Department
Pomona College
645 North College Avenue
Claremont, California 91711-6338
USA
phone: 1-909-621-8447
FAX: 1-909-707-7726
Email: wsteinmetz:at:pomona.edu
WWW: pages.pomona.edu/~wsteinmetz
-----Original Message-----
*From:* Computational Chemistry List [mailto:chemistry-request:at:ccl.net]
*On Behalf Of *Christopher Thompson
*Sent:* Thursday, June 09, 2005 6:09 PM
*To:* chemistry:at:ccl.net
*Subject:* CCL:Defining orbitals
Gday,
I would like to do an MP2 calc on a Li- species in triplet state.
With one electron in the s orbital and one in a p orbital,
how can you constrain the electron to say the px orbital?
Cheers,
cdth:at:unimelb.edu.au
Christopher Thompson
Laser Spectroscopy Group
School of Chemistry
University of Melbourne