Subject: NMR time vs basis functions?

From: Yubo Fan <[email-masked]>
Date: Wed, 20 Oct 1999 21:28:18 +0800

Hi, everyone,

I want to do some NMR calculations. But I don't know how much time this
kind of job costs.

The question is: If I use B3LYP methods, 6-311G** for all C and H
elements and 6-31G* for all other elements, how many times the CPU time
is between a default Single Point calculation and a NMR one?

Another question is: What is the relationship between CPU time of NMR
calculation and the number of basis functions or primitive gaussians for
the same structure.

Thank you very much

Y. Fan

--
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Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
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