Subject: Summary:G94 -> <ij|kl> and <ij||kl>

From: "Iraj Daizadeh" <[email-masked]>
Date: Thu, 5 Mar 1998 09:34:01 -0800

Hello.

Here is a summary of those that replied to my query (see below) concerning the
printing of two electron integrals from a conventional scf calculation.

In general, to print out two electron integrals into a standard G94 output file
is to insert the following keywords into the input deck:

	extralink=l316
	NORAFF (for pure integrals - optional)

and make sure that the SCF keyword is set to conventional.

To simply save the binary file, see the last comment below.

Thank you very much.

Iraj.
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Orginal question -

Hello.

In g94, how does one deal with extracting and saving the 2 electron integrals
in either binary or ascii (memory) and reading them into their own programs.
 The g94 manuals are rather nebulous when it comes to this matter since in
``modern'' scf calculations these integrals are calculated on the fly.

Thank you in advance.

Iraj.

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Responses.
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Dear Iraj

You can read two-electrons integrals from the ouput file of gaussian.If you
write on your route card  extralink=l316 and iop(3/33=1) gaussian prints the
list of the two-el integrals...But be carefull with the format...To obtain
pure integrals you have to write also NORAFF...Now you can extract from the
output file the values.If you only need the integrals you can kill te job just
after
they have been calculated...

Bye

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-----------------------------------------------------------
   The traditional approach is to use SCF=Conventional which will create a
file with the two electron integrals.  The routines for processing these are
discusses with the other I/O routines, page 56 in the Programmer's Reference.
Note that this limits you to s,p,d and f functions as only the direct integral
routines have been updated for higher angular momentum.

   You can also get text printouts by turning on

# ...  SCF=Conventional IOP(3/33=6) EXTRALINKS=l316

which will list the integrals with labels in debug format.  These will be
printed in the log file.

 Douglas J. Fox
 Director of Technical Support
 [email-masked]

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Iraj,
    G94 integral file can be obtained with the keyword SCF=Conventional
(p.149 of the user's ref. manual)
Then with the Link 0 command to save the integral file %INT=filename (p.
159 of the user's ref. manual)

        Bill Fink
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-- 
Iraj Daizadeh
Department of Chemistry
University of California
One Shields Ave.
Davis, CA  95616-5295
Phone:  530.754.8695
Fax:    530.752.8995
email:  [email-masked]