Subject: CALC THREE AB IN MATRICES?

From: "E. Lewars" <[email-masked]>
Date: Sat, 18 Apr 1998 12:25:52 -0400 (EDT)

Sat April 18
Subject: T, V(He) and V(H) matrices of HeH+

Hello,

I am posting this in the hope that someone has a convenient program that
this could be quickly run through.

For illustrative purposes I need the T, V(He) and V(H) matrices for HeH+
using an STO-1G (the simplest possibe!) basis, for r(He-H) = 1.5117 bohr

The gaussians are

      phi(A) = (2alpha/pi)^3/4 exp(-alpha|r-R_A|^2

       For phi(He) alpha = 0.7739 and for phi(H) alpha = 0.4166

      As a check T + V(He) + V(H) should sum to about

                        ( phi(He|^|He)  phi(He|^|H))     ( -2.30   -1.32 )
              H(core) = (                          )  =  (               )
                        ( phi(He|^|H)   phi(H|^|H) )     ( -1.32   -1.65 )

  If someone has the means of quickly getting these three matrices I
would appreciate it.
  Thanks
    E. Lewars
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