CCL: G09 - PES scan followed by SP at higher level for every scan point

Dear O. Roy,
Efectively, the results from your input file is reasonably good.
But, I don't undestand why to conduct such a study, since scan already performs the single point energy calculation.
However, if you need scan result from the two-desired method, you should send them separetely:
The first job: # B3LYP/6-311G+(d,p) geom=modredundant
The second job: # HF/6-31G(d) geom=modredundant
I think it is easier.

Hope this would help.



On 24 November 2011 14:53, Olivier roy oliroy63^_^gmail.com <owner-chemistry{:}ccl.net> wrote:

Sent to CCL by: "Olivier  roy" [oliroy63---gmail.com]
Dear CCL Users,

I would like to do a PES scan (on a dihedral angle) at HF/6-31G(d) level followed by single point energy calculation at B3LYP/6-311G+(d,p) level for every scan point.


I have tried this route:

# B3LYP/6-311G+(d,p)//HF/6-31G(d) geom=modredundant

But the single point is done only for the last scan point.

Could you help me.

thx


O. Roy



-= This is automatically added to each message by the mailing script =-
E-mail to subscribers: CHEMISTRY{:}ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST{:}ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Jules.