Subject: MPA in G98]

From: Ulrike Salzner <[email-masked]>
Date: Thu, 27 Mar 2003 09:18:41 +0200

Thanks to everyone who replied to my question. It seems that G98 can not
perform this task. I received two links to programs, one commercial, one
free of charge. The original answers are given below. I tried to install
Reinaldo's program on a PC running Linux RedHat 7.2. Since the program
requires gcc3, I tried to install this as well. Unfortunately, I ended up
with tons of dependencies. So I tried to get the list of things which were
shown to be missing. This resulted in more dependencies for every item I
tried to install. Finally, I got lost and gave up. Is this the way it goes
or am I doing something wrong? I am not very accomplished with Linux, just
getting by.
Regards, Uli

Summary:

Hello,
is it possible to print individual summations of the Mulliken 
populations with G98 like in Mullikens 1955 paper? In particular, I 
would need the populations of basis functions in a given MO.
Thanks,
Uli Salzner

    Hi, 

        I wrote a program to calculate the Mulliken pop analysis that
gaussian doesn't. It needs a log file with the overlap matrix and all the
coeffs in the mo-lcao expansion. You could have a try at it. It is available
> from my web page at  <http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm>
http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm under "software
development". I called it MullPop. Let me know if it is useful for your
purposes and/or if you have any problems during compilation/running. 
        Hope this helps. 
        Regards, 

                                Reinaldo 

Hello,

you can do all this with the following program (it will "post-process" 

gaussian output files):

http://www.obbligato.com/software/aomix/
<http://www.obbligato.com/software/aomix/> 

With regards,

Dr. S.I. Gorelsky

Department of Chemistry, Stanford University

Box 155, Mudd Bldg., 333 Campus Drive, Stanford, California 94305-5080 

U.S.A.

Brian Salter-Duke wrote: 

Hi Uli,

I wrote a patch for G98 some years ago that does this in part. It sums
the populations in each MO of all basis functions that have the same l
value. I use it see if there is mixing between d and valence orbitals in
3rd row systems. I sent it to Gaussian but I do not think they want to
put it in. If you want it, I can sort it out for you in a couple of
days, but I'm pretty busy until Friday.

Brian.

Subject: MPA in G98
From: Ulrike Salzner <[email-masked]>
To: [email-masked]
Date: Thu, 27 Mar 2003 02:03:05 -0500

Thanks to everyone who replied to my question. It seems that G98 can not
perform this task. I received two links to programs, one commercial, one
free of charge. The original answers are given below. I tried to install
Reinaldo's program on a PC running Linux RedHat 7.2. Since the program
requires gcc3, I tried to install this as well. Unfortunately, I ended up
with tons of dependencies. So I tried to get the list of things which were
shown to be missing. This resulted in more dependencies for every item I
tried to install. Finally, I got lost and gave up. Is this the way it goes
or am I doing something wrong? I am not very accomplished with Linux, just
getting by.
Regards, Uli

Summary:

Hello,
is it possible to print individual summations of the Mulliken 
populations with G98 like in Mullikens 1955 paper? In particular, I 
would need the populations of basis functions in a given MO.
Thanks,
Uli Salzner

    Hi, 

        I wrote a program to calculate the Mulliken pop analysis that
gaussian doesn't. It needs a log file with the overlap matrix and all the
coeffs in the mo-lcao expansion. You could have a try at it. It is available
> from my web page at  <http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm>
http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm under "software
development". I called it MullPop. Let me know if it is useful for your
purposes and/or if you have any problems during compilation/running. 
        Hope this helps. 
        Regards, 

                                Reinaldo 

Hello,

you can do all this with the following program (it will "post-process" 

gaussian output files):

http://www.obbligato.com/software/aomix/
<http://www.obbligato.com/software/aomix/> 

With regards,

Dr. S.I. Gorelsky

Department of Chemistry, Stanford University

Box 155, Mudd Bldg., 333 Campus Drive, Stanford, California 94305-5080 

U.S.A.

Brian Salter-Duke wrote: 

Hi Uli,

I wrote a patch for G98 some years ago that does this in part. It sums
the populations in each MO of all basis functions that have the same l
value. I use it see if there is mixing between d and valence orbitals in
3rd row systems. I sent it to Gaussian but I do not think they want to
put it in. If you want it, I can sort it out for you in a couple of
days, but I'm pretty busy until Friday.

Brian.

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