Re: CCL:Defining orbitals

[Joop van Lenthe <joop)at(chem.uu.nl>]

 Hi Avital
 Seeing your emsil, just trioggered by memory.
 Did you ever get GAMESS-UK ??
 Joop
 On Jun 14, 2005, at 7:42 AM, avital shurki wrote:
> Using valence bond (VB) theory you can define anything you want (any
>  state and any wavefunction). It is not implemented in gaussian, but in
>  games-uk e.g. it is.
>  Shobe, David wrote:
> > 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
>  ________________________________________________________________
>  Dr. Avital Shurki
>  Department of Medicinal Chemistry and natural products,
>  Lise Meitner-Minerva Center for Computational Quantum Chemistry,
>  School of Pharmacy, The Hebrew University of Jerusalem
>  Ein Kerem Campus
>  Jerusalem 91120, Israel
>  Phone +972-2-675-8696
>  Fax   +972-2-675-7076
>  Email avital)at(md.huji.ac.il
>  http://pharmacy.huji.ac.il/avital/
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 ========================================================
 Joop van Lenthe
 Theoretical Chemistry group
 Utrecht University
 joop)at(chem.uu.nl
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