CCL:G: Integrals from DFT simulations
- From: Eduard Matito <ematito#gmail.com>
- Subject: CCL:G: Integrals from DFT simulations
- Date: Fri, 21 Jan 2011 15:12:04 +0100
Sent to CCL by: Eduard Matito [ematito*gmail.com]
Check IOP(3/33). See the iop manual:
http://www.gaussian.com/g_tech/g_iops/ov3.htm
Best,
Eduard
On Jan 21, 2011, at 10:48 AM, Krishna Govender kk.govender_._gmail.com
wrote:
Sent to CCL by: "Krishna Govender" [kk.govender ~ gmail.com]
Good day everyone.
I hope that someone might be able to assist me with a problem I am
currently experiencing.
I have run some DFT simulations of some fairly simple systems and I
wish to determine the one and two-center integral terms for the DFT
optimized structures.
Where would I be able to find the above mentioned terms? These terms
don't seem to be located within the Gaussian log file.
Do I need to write out an additional file to get these terms? If so,
what file do I need to write out?
Will the file that is written out be in binary? If so, how may I be
able to convert the binary file into a readable format?
I would appreciate any input on the matter.
Thanks in advance.
Krishna Govender
Department of Chemistry
Scientific Computing Research Unit
University of Cape Town
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Eduard Matito
Postdoctoral researcher
Institute of Physics
University of Szczecin
Wielkopolska 15
70451 Szczecin (Poland)
Phone: +48914441436
http://ematito.webs.com