Subject: He-H2 surface; He basis functions

From: Bill Keogh <[email-masked]>
Date: Tue, 24 Aug 93 17:54:50 EDT

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:   [email-masked]