RE: Defining orbitals
- From: "Jim Kress" <ccl_nospam ::
kressworks.com>
- Subject: RE: Defining orbitals
- Date: Tue, 14 Jun 2005 13:38:33 -0400
Why not do an MCSCF calculation? It would solve the
single reference MP2 issues and allow you to examine all the states of
interest.
Jim
David,
You interpreted my question correctly. Without going
into the experiment in detail ... we generate Li-(H2O)n clusters and record
their infrared spectrum. The source of Li- can potentially create Li- anions
in more than the lowest energy singlet state. It appears that the symmetry of
the clusters is not the same for different e spin states on the Li- ... an
excellent way to differentiate species in vibrational spectroscopy. It would
be nice to characterise the different triplet states
comprehensively.
Cheers,
Chris
On 14/06/2005, at 3:40 AM,
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.
Süd-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 :: 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
-----Original
Message-----
From:
Computational Chemistry List [mailto:chemistry-request :: ccl.net]
On Behalf Of
Christopher
Thompson
Sent:
Thursday, June 09, 2005 6:09
PM
To:
chemistry ::
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 ::
unimelb.edu.au
Christopher
Thompson
Laser
Spectroscopy Group
School
of Chemistry
University
of Melbourne
Dr
Christopher Thompson
Laser Spectroscopy Group
School of
Chemistry
University of Melbourne
VIC, Australia, 3010.
Ph. +61 3
8344 8163
Fax. +61 3 9347
5180