CCL:G: Printing of two electron integrals.

Thank you. I got the values. But I got it from G 98 version. Can Anybody please explain how can we determine the no of unique integrals without solving the whole set. I am using permutation properties of 2 e integrals as given in szabo and ostlund. Is there any other way? 


On Thu, Feb 13, 2014 at 12:25 AM, Salter-Duke, Brian James brian.james.duke/./http://gmail.com">gmail.com <owner-chemistry^-^ccl.net> wrote:

Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke#gmail.com]
On Wed, Feb 12, 2014 at 06:17:04AM -0500, Varun Kundi chemvarun]![gmail.com wrote:
>
> Sent to CCL by: "Varun  Kundi" [chemvarun(~)gmail.com]
> Hello,
>        I have printed 2e integrals using #N HF/STO-3G SCF=Conventional
> IOP(3/33=6) EXTRALINKS=l316 NORAFF in Gaussian. How to read 2e integral
> values?

What is the problem? Can you not look at the output, understand the
format of the integrals and then write code to read them? Maybe I
misundertand what you are doing.

However, if you have Gaussian09 Version D1 or later, then there is a
facility to output an integral file. That, together with the *chk file
transformed to *.fchk, can be used to get all information from Gaussian
for another program to use. This is fairly recent however.

Brian.>

--
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke!=!monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australia



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Varun Kundi (Research Scholar)
Theoretical Chemistry Lab,
Department of Chemistry
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