From: |
"E. Lewars" <elewars-0at0-alchemy.chem.utoronto.ca> |
Date: |
Mon, 13 Jul 1998 17:56:41 -0400 (EDT) |
Subject: |
TWO ELECTRON INTEGRAL ERROR? |
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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