From owner-chemistry@ccl.net Mon Feb 17 04:09:00 2014 From: "Varun Kundi chemvarun_+_gmail.com" To: CCL Subject: CCL:G: Printing of two electron integrals. Message-Id: <-49722-140217024104-11647-ml7wDo7lnGCCvO5H0WS/1A-*-server.ccl.net> X-Original-From: Varun Kundi Content-Type: multipart/alternative; boundary=001a113a5f7097e90304f2954647 Date: Mon, 17 Feb 2014 13:10:55 +0530 MIME-Version: 1.0 Sent to CCL by: Varun Kundi [chemvarun(~)gmail.com] --001a113a5f7097e90304f2954647 Content-Type: text/plain; charset=ISO-8859-1 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/./gmail.com 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> > > -- With Regards *Varun Kundi* (Research Scholar) Theoretical Chemistry Lab, Department of Chemistry *Indian Institute of Technology, Roorkee.* Roorkee- 247 667 , UTTARAKHAND , INDIA Phone- 01332-286228 (O), 07351761002(M) Email- bmrvkdcy^-^iitr.ernet.in , chemvarun^-^gmail.com --001a113a5f7097e90304f2954647 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thank you. I got the values. But I got it from G 98 versio= n. Can Anybody please explain how can we determine the no of unique integra= ls 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?=A0


On Thu, Feb 1= 3, 2014 at 12:25 AM, Salter-Duke, Brian James brian.james.duke/./<= a href=3D"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 chemv= arun]![gmail.com wrote:<= br> >
> Sent to CCL by: "Varun =A0Kundi" [chemvarun(~)gmail.com]
> Hello,
> =A0 =A0 =A0 =A0I have printed 2e integrals using #N HF/STO-3G SCF=3DCo= nventional
> IOP(3/33=3D6) EXTRALINKS=3Dl316 NORAFF in Gaussian. How to read 2e int= egral
> 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.>

--
=A0 =A0Brian Salter-Duke (Brian Duke) =A0 Brian.Salter-Duke!=3D!monash.edu
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Adjunct Associate Professor
=A0 =A0 =A0 =A0 =A0 =A0 Monash Institute of Pharmaceutical Sciences
=A0 =A0 =A0 Monash University Parkville Campus, VIC 3052, Australia



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--
=
With = Regards

Varun Kundi (Research Scholar)
Theoretical Chemistry Lab, Department of Chemistry
Indian Institute of Technology, R= oorkee.
Roorkee- 247 667 , UTTARAKHAND , IND= IA
Phone- 01332-286228 (O), 07351761002= (M)
Email-=A0b= mrvkdcy^-^iitr.ernet.in=A0,=A0chemvarun^-^gmail.com
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