CCL:G: Problem in Gaussian-03 calculation
- From: Sergio Emanuel Galembeck <segalemb-*-usp.br>
- Subject: CCL:G: Problem in Gaussian-03 calculation
- Date: Mon, 13 Mar 2006 13:02:54 -0300
Sent to CCL by: Sergio Emanuel Galembeck [segalemb~!~usp.br]
Dear Hemant,
Probably you forgot to indicate the basis set, otherwise G03 will
use STO-3G by defaut. Also you put opt=modredundant, but did not
indicate the changes in redundant coordinates on the last line
of your input file.
Best regards,
Sergio Galembeck
Citando "Hemant Kumar Srivastava hemantkrsri[*]md.huji.ac.il"
<owner-chemistry()ccl.net>:
> Sent to CCL by: "Hemant Kumar Srivastava"
[hemantkrsri(_)md.huji.ac.il]
> Dear Researchers,
>
> I am working in the Hebrew University of Jerusalem Israel and doing some
> quantum chemical calculations of some base pairs by using Gaussian-03
> package. I have finished the calculation at hf/3-21g and hf/6-31g level,
and
> now I am trying at b3lyp level by reading the geometry from the chk file of
> hf/6-31g calculation by using the following keyword.
>
> ----------------------------------------------------------------------
> %chk=eth_g1_test2.chk
> %mem=25MW
> %nproc=1
> geom=check guess=read opt=modredundant b3lyp nosymm geom=connectivity
>
> Title Card Required
>
> -1 1>
>
>
>