From owner-chemistry@ccl.net Sun Jun 4 12:29:01 2006 From: "jhammond-x-uchicago.edu" To: CCL Subject: CCL: AO angular momentum statistical distribution Message-Id: <-31895-060604001031-16709-uIdCwhjue3SaaKUi8ai+qw(-)server.ccl.net> X-Original-From: Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sun, 4 Jun 2006 10:26:59 +0700 MIME-Version: 1.0 Sent to CCL by: [jhammond=uchicago.edu] GAMESS own documentation (http://www.spec.org/hpc96/docs/RelatedPublications/gamess/re fs.html is one version online) has the citations which give the integral procedures in detail, from which you should be able to figure out all you need. The computational cost of SCF procedures is one of the most thoroughly studied aspects of quantum chemistry and understanding the computational cost of these procedures is far from intractible if you are willing to read a few papers. After checking out the GAMESS-related literature you might check out International Journal of Quantum Chemistry Volume 40, Issue 6 , Pages 753 - 772 The prism algorithm for two-electron integrals Peter M. W. Gill, John A. Pople as one of but many papers on the subject which detail integral algorithms and their cost. Jeff Hammond University of Chicago