From owner-chemistry@ccl.net Sat Jul  4 15:15:01 2009
From: "Bhupesh Kumar Mishra bhupesh_chem#%#rediffmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: computational chemistry
Message-Id: <-39690-090704043538-24933-esAULNRVyQdt+/YZBEzV1Q .. server.ccl.net>
X-Original-From: "Bhupesh Kumar Mishra" <bhupesh_chem^^rediffmail.com>
Date: Sat, 4 Jul 2009 04:35:33 -0400


Sent to CCL by: "Bhupesh Kumar Mishra" [bhupesh_chem _ rediffmail.com]
Dear Sir,
I am a research fellow in the field of computational chemistyr in Deptt. of chemistry DDU Gorakhpur University Gorakhpur(Uttar Pradesh).Sir I went go through kinetics calculation by using TST but i suffering a problem to calculate total partition functions for transition states and reactants.
Sir i want to know how we calculate total partition function from G03 output i.e. by multiplying Qt, Qr, Qv and Qe or something else?
What is additional keyword for running BB1K DFT functional method? I have done but i could not get proper result. I shall be highly obliged to you.

with thanks,