From: |
Bill Keogh <keogh %! at !% chipmunk.cita.utoronto.ca> |
Date: |
Tue, 24 Aug 93 17:54:50 EDT |
Subject: |
He-H2 surface; He basis functions |
Dear fellow computational chemists:
We are interested in studying the molecular dynamics of
the He-H2 system for comparison with the H-H2 system.
We would like to have the most accurate, up-to-date
analytical He-H2 potential energy surface available, and
we would like to compute some ab initio points to test
the accuracy of He-H2 surface.
Does anyone know of a more recent or more accurate
surface than the one described by Wilson, Kapral
and Burns in 1974?
(Potential energy surface for the Hydrogen Molecule-Helium
system; C.W.Wilson Jr., R.Kapral, G.Burns;
Chem.Phys.Lett. 24 488 1974)
We are also looking for a bigger (and hopefully better)
set of Gaussian basis functions for the He atom.
(We already have a good set of basis functions for the
H2 molecule.) We are hoping for a set containing roughly
20 to 40 elementary basis functions (e.g. 5s3p1d to 10s6p2d);
a larger basis set would be even better, provided it contains
contraction coefficients, such that it can be contracted
to the desired size. Can anyone point us to a reference which
contains such a set of basis functions?
Thanks in advance for any and all help.
... Bill
Dr. William J. Keogh
Department of Chemistry and
Canadian Institute for Theoretical Astrophysics
University of Toronto, Canada
Email address: keogh.,at,.cita.utoronto.ca
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