Subject: Scan and Pop

From: Eduardo Chamorro <[email-masked]>
Date: Wed, 12 Jul 2000 12:54:16 -0400 (CST)

> HOW IS POSSIBLE OBTAIN THE CHARGE ANALISIS IN EACH POINT WHEN USE THE
> SCAN KEYWORD?

Dear Dr. Leiva,

	A way to treat this problem in the Gaussian package of programs is
to specify non-standard routes using the keyword #NonStd.  For example the
following standard route "#hf/6-31g scan nosymm test" will produces the
following secuence of execution:

 1/38=1,60=1/1,8;
 2/15=1,17=6,18=5,40=1/2;
 3/5=1,6=6,11=9,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 1/60=1/8(1);
 99/9=1/99;
 2/15=1/2;
 3/5=1,6=6,11=9,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,38=4/2;
 1/60=1/8(-4);
 99/9=1/99;

This secuence must be then modified in order to produce the desired
results (i.e, introducing the reference call to the link 601 as follow:

#NonStd
 1/38=1,60=1/1,8;
 2/15=1,17=6,18=5,40=1/2;
 3/5=1,6=6,11=9,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 1/60=1/8(1);
 99/9=1/99;
 2/15=1/2;
 3/5=1,6=6,11=9,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,38=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 1/60=1/8(-5);
 99/9=1/99;

More information about non-standard routes can be found in the Chapter 3
of the Gaussian Users's Reference.

I hope that this information could be useful to you.

Best regards,

	Eduardo Chamorro

------------------------------------------------------
Eduardo E. Chamorro J.                
Grupo de Quimica Teorica
Departamento de Quimica
Facultad de Ciencias
Universidad de Chile
TEL: 56-2-6787261
FAX: 56-2-2713888

e-mail:  [email-masked]
URL: http://146.83.58.137  or
     http://astato.ciencias.uchile.cl
-------------------------------------------------------