From owner-chemistry@ccl.net Thu Feb 24 22:15:00 2011
From: "Ricardo Lewis Lambo luiz_iniciante-#-hotmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL:G: help with guassian
Message-Id: <-44015-110224210225-11046-CE/tPBtwoDgvFNSwERF6Pw]=[server.ccl.net>
X-Original-From: "Ricardo Lewis Lambo" <luiz_iniciante,hotmail.com>
Date: Thu, 24 Feb 2011 21:02:24 -0500


Sent to CCL by: "Ricardo Lewis Lambo" [luiz_iniciante_-_hotmail.com]
Hello CCL Net,
              Gaussian novice here. I need to calculate the p_sigma and p_pi overlap integrals for various alkali metal/rare gas combinations and would like to use the (n+1)p rare gas orbitals and the wave functions for the ground state unoccupied metal valence np orbitals.

Is it possible to do such a calculation with Gaussian, i.e. calculate the p_sigma and p_pi overlap integrals? If so, does anyone have an example of such code or at least the key command lines. We do not have Young or Foresman and Frisch at our university library, and of all the pages I have seen online about Gaussian none of them deal specifically with the question of overlap integrals. Would it be better then for me to use a different quantum chemistry package?

Regards,
        Ricardo