CCL:G: gausian 03 software



 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
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