Subject: TWO ELECTRON INTEGRAL ERROR?

From: "E. Lewars" <[email-masked]>
Date: Mon, 13 Jul 1998 17:56:41 -0400 (EDT)

Monday July 1998

Hello,

Comparing some two-electron integrals in the book "Modern Quantum Chemistry",
by Szabo and Ostlund (1989) with Gaussian 92 output I find what seem to be
discrepancies:

------------
 H2 molecule STO-3G  bond length = 1.4 a.u. (0.741 A)

I give the integrals in the order and the approximate format in which they
appear in the book and in the G92 output:

        Book, page 162                    G92
                                        I  J  K  L
(11|11)=(22|22) = 0.7746                2  2  2  2      0.7746
(11|22)         = 0.5697                2  2  2  1      0.4441
(21|11)=(22|21) = 0.4441                2  1  2  1      0.1485
(21|21)         = 0.2970                2  2  1  1      0.2848

What is supposed to correspond to the Book's 0.5697 and 0.2970??
-----------------

 HeH+ molecule  STO-3G  bond length = 1.4632 a.u. (0.7743 A)

        Book, page 172                             G92

(11|11) = 1.3072  (22|11) = 0.6057      2 2 2 2   1.0557   2 2 1 1   0.5908
(21|11) = 0.4373  (22|21) = 0.3118      2 2 2 1   0.4440   2 1 1 1   0.3674
(21|21) = 0.1773  (22|22) = 0.7746      2 1 2 1   0.2243   1 1 1 1   0.7746

 What is supposed to match 1.3072? and 0.6057? ....etc.?
--------------------

I'm sure I may just be overlooking something _very simple_.  But on the surface
the numbers do not agree.  Is one set of values wrong?

        Thanks
          E. Lewars
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