From yubofan #at# guomai.sh.cn  Wed Apr 22 02:26:10 1998
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Date: Wed, 22 Apr 1998 13:38:22 +0800
From: Yubo Fan <yubofan[ AT ]guomai.sh.cn>
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Subject: Which one is better for geometry optimization, B3LYP/4-31G or HF/6-31G*?
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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


--
=============================================================
Yubo Fan                         Email: yubofan ^%at%^ guomai.sh.cn
Organic Synthesis Lab                   yubofan {*at*} fudan.edu.cn
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
=============================================================