[Q] SP with CBS-QB3 is possible?
- From: Hohjai Lee <hohjai_y_at_korea.ac.kr>
- Subject: [Q] SP with CBS-QB3 is possible?
- Date: Tue, 4 May 2004 22:43:11 +0900 (GMT+09:00)
Dear colleague,
According to the Gaussian98 manual, SP (single point)
keyword can be applied to ALL method including complete basis set methods.
Now I'm trying to get a single point energy by the CBS-QB3, and write the
route line as
#T CBS-QB3 SP
However, it found that it initaily
geometry optimization process.
Isn't it possible to carry out single point
energy calculation by CBS-QB3?
Thank you!
Hohjai Lee (hohjai_y
- at - korea.ac.kr)
------------------------------------------------------------------------------
Hohjai Lee
Nano&Environmental Science Lab.
503, Asan Science Hall, Dep't of Chemistry, Korea
Univ.
5-1, Anam-dong, Sungbuk-gu, Seoul, 136-701 KOREA
Tel : (+82)-2-3290-3617, (+82)-2-3290-3550 FAX :
(+82)-2-3290-3121
E-mail : hohjai_y - at -
korea.ac.kr
Homepage : http://neslab.korea.ac.kr