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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. Don't bother flaming me: I'm behind a firewall. From: Computational Chemistry List [mailto:chemistry-request -()- ccl.net] On Behalf Of Wayne Steinmetz Sent: Friday, June 10, 2005 4:46 PM To: chemistry -()- 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 -()- pomona.edu WWW: pages.pomona.edu/~wsteinmetz
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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 -()- unimelb.edu.au
Christopher Thompson Laser Spectroscopy Group School of Chemistry University of Melbourne |