Subject: RE: CCL:density matrix printout in g98

From: "Noel O'Boyle" <noel.oboyle2..at..mail.dcu.ie>
Date: Fri, 5 Sep 2003 08:37:56 +0100

Hello Huajun,
You need to include "POP=FULL IOP(3/33=1)" in the route section, in order
to get a printout of the overlap matrix. Be warned: this will give a large
output file.

You may also be interested in:
http://www.cup.uni-muenchen.de/oc/zipse/lv18099/mull1.html
which explains some of the Mulliken analysis output data.

Noel

>-- Original Message --
>Date: Thu, 04 Sep 2003 10:13:55 -0400
>From: Fan.Huajun..at..epamail.epa.gov
>Subject: CCL:density matrix printout in g98
>To: chemistry..at..ccl.net
>
>
>
>
>
>
>Hi All
>
>I tried to extract the overlap matrix out of check point file and have
>no clue how to get it simple way. Here is what happened:
>
>I had two calculations. One is for a smaller molecular, the overlap
>matrix is printed after the eigenvalues and before the "total atomic
>charge". It also is put into a table of condense-to-atom format. here is
>the example:            Condensed to atoms (all electrons):  
>1          2          3          4          5          6
>1  C    5.218776    .307077   -.011311   -.013193   -.060074    .008774
>2  C     .307077   5.303976    .327129   -.107374   -.007505   -.000374
>3  C    -.011311    .327129   4.480786    .363461    .016396    .004622
>4  C    -.013193   -.107374    .363461   5.369341    .468097   -.062622
>5  C    -.060074   -.007505    .016396    .468097   4.742781    .365727
>6  C     .008774   -.000374    .004622   -.062622    .365727   5.181790
>
>
>However, for the larger molecular, it is not output by default (maybe it
>is too large the size). and if I use guess=read, only and pop=full to
>extract the information out, it gives the following format:      Full
>Mulliken population analysis:                            1
>2         3         4         5    1 1   N  1S          2.05972  
>2        2S         -0.02424   0.39472    3        2PX         0.00000
>0.00000   0.46976    4        2PY         0.00000   0.00000   0.00000
>0.60856    5        2PZ         0.00000   0.00000   0.00000   0.00000
>0.52927    6        3S         -0.03594   0.33552   0.00000   0.00000
>0.00000    7        3PX         0.00000   0.00000   0.11921   0.00000
>0.00000    8        3PY         0.00000   0.00000   0.00000   0.23160
>0.00000    9        3PZ         0.00000   0.00000   0.00000   0.00000
>0.18736
>10        4XX        -0.00119   0.00434   0.00000   0.00000   0.00000
>11        4YY        -0.00074  -0.00647   0.00000   0.00000   0.00000
>
>However it is not in condense-to-atom format as the above one.
>
>Does anyone know some ways to get the same format of density matrix but
>not full mulliken pop analysis?
>
>Many thanks.
>
>Huajun
>