Subject: T.S. optimization using G2

From: Joong-Youn Shim <[email-masked]>
Date: Wed, 27 Sep 95 11:55:26 -0400

Dear LLC:
Can TS can be optimized using G2?
Recent papers by Radom group (JACS,117,2024,9012(1995)) and
other groups show the activation energy calculation using G2 method.
Can I modify G2 default procedure?  Because G2 default set up run
and calculate 6-31G(d) opt and freq, and then higher and higher level
calculations, sometimes it is too expensive.
If there is, let me know how to change and modify the procedure in detail,
i.e., optimization of T.S., certain degree of calculations,
single point calculations, etc. including how input looks like..
For me, G2 seems to be proper way to deal with Br-containg species.
Do you know any other choice of method with higher level of basis set?
It is a kind of desperate and critical for my project.
Thanks.

Sincerely,

JY SHIM

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*Joong-Youn Shim, Ph.D.		Tel:919-541-0814  	        *
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