CCL: calcualtion of kinetic isotopic effect values

just calculation on H, as the PES is identical.
So, frequency calculation is enough

On Mar 29, 2012, at 5:26 PM, Jaccob Madhavan chemjaccob(~)yahoo.co.in wrote:


Sent to CCL by: "Jaccob  Madhavan" [chemjaccob _ yahoo.co.in]
Dear Friends,

Greetings! For the calculation of kinetic isotopic effect(KIE) values, optimization with deutrium is needed or only frequency calcualtion is enough. Any help in this regard will be highily appreciated.

with best regards
Jaccob



-= This is automatically added to each message by the mailing script =-
To recover the email address of the author of the message, please change
the strange characters on the top line to the [A] sign. You can also
look up the X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY[A]ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST[A]ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
     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

If your mail bounces > from CCL with 5.7.1 error, check:
     http://www.ccl.net/spammers.txt

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





-- 
Jordi Villà i Freixa
Computational Biochemistry and Biophysics lab GRIB/IMIM/UPF - PRBB
C/ Doctor Aiguader, 88; 08003 Barcelona (Spain)
Tel: +34 93 316 0504 // Fax: +34 93 316 0550
e-mail: jordi.villa[A]upf.edu 
web: http://cbbl.imim.es http://www.ascidea.com
Twitter: [A]JVillaFreixa [A]aScidea
Linkedin: http://es.linkedin.com/in/jordivf