Gaussian output treatment!

[Jan K Labanowski <jlabanow/at/nd.edu>]

----- Forwarded message from Godefroid Gahungu <ggahungu/at/yahoo.fr>
 -----
     Date: Wed, 14 Jul 2004 07:51:45 +0200 (CEST)
     From: Godefroid Gahungu <ggahungu/at/yahoo.fr>
 Reply-To: ggahungu/at/yahoo.fr
  Subject: Gaussian output treatment!
       To: jlabanow/at/nd.edu
 My greetings first,
       I am a new user of Gaussian program. I was navigating when I saw your site
 something
 very interesting for from your site. In fact, I was looking for a help with
 Guassian 98
 calculation, but haven`t been able to ask my questions to the Users. The
 following was my
 question:
       From a  Single Point calculation or let`s say an structural optimization
 out file,
 how can I extract or calculate the Percent Compositions (% atomic contribution)
 of
 Molecular orbitals (e.g for the HOMO and LUMO)? Can any one suggests  another
 way to
 solve this problem?
      Thanks alot for your coming help.
 ---------------------------------
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 ----- End forwarded message -----

My greetings first,

 

 

 

      I am a new user of Gaussian program. I was navigating when I saw your site something very interesting for from your site. In fact, I was looking for a help with Guassian 98 calculation, but haven`t been able to ask my questions to the Users. The following was my question:

 

      From a  Single Point calculation or let`s say an structural optimization out file, how can I extract or calculate the Percent Compositions (% atomic contribution) of Molecular orbitals (e.g for the HOMO and LUMO)? Can any one suggests  another way to solve this problem?

 

     Thanks alot for your coming help.

---

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