Subject: Normalization in G98

From: Christopher Rinderspacher <[email-masked]>
Date: Mon, 25 Oct 1999 12:32:10 +0200

Dear Sirs,

I have following problems with Gaussian98. It seems (to me) G98 does not
normalise its functions correctly.

$RunGauss
%chk=H2.chk
# B3LYP/Gen Opt Pop=Full
#P GFPrint GFInput

H2 opt

0 1
H
H 1 hh

hh 1.1

 H 0
 S 1
   1.0 1.0
 ****

This renders
 1 1   H  1S        0.568448  1.0510017
 2 2   H  1S        0.568448 -1.0510017

and the coordinates 0,0,+-0.2904860295 in the output file.

My own calculations (using e^(-r^2) at the respective coordinates) show
that the coefficients should be 0.5206 in the first orbital and about
+-1.7 for the second Orbital. I purposefully chose easy functions so I
could solve the integrals myself with pencil and paper. How can this be?
What am I missing?

         Christopher

-- 
Christopher Rinderspacher
Institut fuer Organische Chemie
Georg-August-Universitaet Goettingen
Tammannstr. 2
37077 Goettingen
E-Mail: [email-masked] PGP-Key: http://www.gwdg.de/~crinder1/pgp.pub

---

From: [email-masked]
Date: Mon, 25 Oct 1999 14:25:11 +0200 (MSZ)

> could solve the integrals myself with pencil and paper. How can this be?

I can see no error. The overlap integral is exp(-0.5(r1-r2)**2), 0.5473.
(Do not forget to convert the coordinates to atomic units!).
Hence, the coefficient, 1/sqrt(2+2*S), is 0.5685.

I suggest you sharpen your pencil once more.

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