Subject: simple calc. problem?

From: Simon Hogg <[email-masked]>
Date: Fri, 02 Oct 1998 18:06:23 +0000

I have a small problem with some (unnamed) software.  I wonder if someone
can repeat the calculation (hopefully on a variety of software).  It takes
less than 3 seconds!

I'm looking at 'Modern Quantum Chemistry' by Szabo and Ostlund (the 1996
Dover Edition), page 192, table 3.12 (SCF total energies of N2 and CO with
standard basis sets.  All numbers are in a.u (Hartrees)

All my calculations agree (to +- 0.001 Hartrees) EXCEPT for the total
energy of N2 (dinitrogen) at the STO-3G level with a bond length of 2.074
Bohrs = 1.09756 Angstroms.  The book gives the energy as -107.496 but I
calculate it as -106.7659.

Could someone do the calculation and tell me what software they used?
Thanks in advance

--	Simon Hogg, Imperial College, London, UK
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