CCL:G: gausian 03 software
- From: "Rajagopalan S."
<r.subramanian:-:ipc.uni-stuttgart.de>
- Subject: CCL:G: gausian 03 software
- Date: Thu, 23 Apr 2009 18:31:04 +0200
Sent to CCL by: "Rajagopalan S."
[r.subramanian]*[ipc.uni-stuttgart.de]
Hi,
use the keyword 'iop(7/33=1)' before 'freq'.
it will print the following (everything in order)
1. Hessian after L701 (1+2+3+...+3N),
2.cart. force constants i.e., Hessain after L703 (1+2+3+...+3N),
3. force constants in cart. coordinates (1+2+3+...+3N),
4. internal force constants (1+2+3+...+(3N-6)),
5. force constants in internal coordinates (1+2+3+...+(3N-6)).
PS: if you need only 2 just save the checkpointfile without using
iop(7/33=1). 2 will be save in chk file.
Moreau Yohann yohann.moreau=-=lcp.u-psud.fr wrote:
Sent to CCL by: Moreau Yohann [yohann.moreau],[lcp.u-psud.fr]
Hi,
A solution is to add iop(x/33=n) to your keywords.
where x is the number of the overlay and n refers to the level of
verbosity.
As far as I remember, S is computed in overlay 3, hence, with x=3 and
n=3, you
should get the S matrix in lower triangular form expressed in the basis
of
atomic orbitals (as far as I remember).
For the F matrix, things may happen in overlay 5 (SCF calculations are
made in
link 502).
Anyway a quick look at
http://gaussian.com/iops.htm
should provide you more detailed information about this IOP number.
Please notice the output can dramatically increase.
Hope this helps,
Regards,
Yohann
Le jeudi 23 avril 2009 14:12:07 senthil kumar l
lsenthil_kumar++rediffmail.com, vous avez écrit :
Sent to CCL by: "senthil kumar l" [lsenthil_kumar**rediffmail.com]
hello everone
I would like to know how to get S and F matrix from Gaussian03 calculations
(i donot have source code) to analyse charge transfer.Has any one tried it
please let me know.
bye--
Yohann Moreau
Laboratoire de Chimie Physique
Université de Paris-Sud
Bâtiment 349
91405 Orsay cedex
France
Tel : +33 (0) 1 69 15 73 98
Fax :+33 (0) 1 69 15 61 88
-=his is automatically added to each message by the mailing script =->