CCL:G: Integrals from DFT simulations



 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