Subject: Which one is better for geometry optimization, B3LYP/4-31G or HF/6-31G*?

From: Yubo Fan <[email-masked]>
Date: Wed, 22 Apr 1998 13:38:22 +0800

Hi,

I have been doing calculations on geometry optimizing of some organic
molecules with great ring constraints. I tried some semi-empirical
methods, for example, MNDO and PM3, but the results were rather
different with the corresponding XRD crystal datas. So I have to use
non-empirical ab initio methods to do the same work.

My question is which method is better, B3LYP/4-31G or HF/6-31G*?

With best wishes

Y. Fan

--
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Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab                   [email-masked]
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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