CCL: Charge Transfer integral calculation

Thanks Marcel,

             Yes, I was using an older version of ADF. The feature was introduced in the 2010 version. However, it is still possible to determine the charge transfer integrals  > from the ADF output of previous versions by using the overlap matrix, eigenvector matrix and the eigenvalue matrix in the fragment orbital basis.

Jissy

On Thu, Jan 13, 2011 at 8:11 PM, Marcel Swart marcel.swart,,icrea.cat <owner-chemistry:ccl.net> wrote:

Sent to CCL by: Marcel Swart [marcel.swart]_[icrea.cat]
Hello Jissy,

questions about ADF might better be asked at the ADF Forum:
http://www.scm.com/forums

In any case, I've just run the same example, and it gives me exactly
what was to be expected, i.e. both the Overlap Integrals, and the
Site Energies. I'm not sure when this TRANSFERINTEGRALS
feature added, but probably it was introduced in the 2010 release.
(see http://www.scm.com/News/ADF2010.html)

Probably you are using an older version?

Marcel

On Jan 13, 2011, at 11:41 AM, Jissy AK jissy%iisertvm.ac.in wrote:

> Dear colleagues,
>
>                  I tried out the "AT base pair: Charge transfer integrals" example given in ADF. I used exactly the same input files as given in the example. I got a NORMAL TERMINATION for the jobs, but in the output file, I did not find the overlap integral or the site energies. So. how do I get these values?
>
> Thanks in advance
>
>
> --
> Jissy AK
> PhD Student
> IISER-TVM
>
> "It is nice to know that the computer understands the problem. But I
> would like to understand it too." -- Eugene P. Wigner

===================================
dr. Marcel Swart

ICREA Research Professor at
Institut de Química Computacional
Universitat de Girona

Facultat de Ciències
Campus Montilivi
17071 Girona
Catalunya (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mail
marcel.swart ~ icrea.cat
marcel.swart ~ udg.edu
web
http://www.marcelswart.eu
===================================



-= 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/





--
Jissy AK
PhD Student
IISER-TVM

"It is nice to know that the computer understands the problem. But I
would like to understand it too." -- Eugene P. Wigner