From chemistry-request@server.ccl.net Sat Feb 23 19:43:45 2002 Received: from mxout1.cac.washington.edu ([140.142.32.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1O0hi516933 for ; Sat, 23 Feb 2002 19:43:44 -0500 Received: from mailscan-out1.cac.washington.edu (mailscan-out1.cac.washington.edu [140.142.32.17]) by mxout1.cac.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with SMTP id g1O0hKxY021443 for ; Sat, 23 Feb 2002 16:43:20 -0800 Received: FROM mailhost1.u.washington.edu BY mailscan-out1.cac.washington.edu ; Sat Feb 23 16:43:20 2002 -0800 Received: from [140.142.181.123] (cs316-20.spmodem.washington.edu [140.142.181.123]) by mailhost1.u.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with ESMTP id g1O0hIgK009751 for ; Sat, 23 Feb 2002 16:43:19 -0800 User-Agent: Microsoft-Entourage/10.0.0.1331 Date: Sat, 23 Feb 2002 16:43:17 -0800 Subject: Gaussian Molecular Integrals From: Eric Brown To: Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Dear CCLers, I wish to write a small Mathematica program which is able to evaluate all the integrals (over gaussian-type orbitals) required in a Hartree-Fock calculation. Having checked a number of online resources (Fermann in the Book of Knowledge, et al.) and text books (Szabo and Ostlund, et al.), I have noticed that many of their formulae are incomplete with respect to what I wish to calculate: A) arbitrary angular momentum B) x, y, and z instead of r C) notations immediately understandable by this organic chemist (Sums and error functions are fine) D) when normalizations should be performed E) S, T, V, ERI F) perhaps their derivatives (but this is a later step) In general, I have been able to find many works which demonstrate integral calculations for 1s functions. Since these integral calculations have been implemented in many ab initio programs, I thought that it would be easy to find these spelled out. Any pointers or solutions would be -most- welcomed! Wishing you the best, Eric Brown University of Washington