From chemistry-request@ccl.net Tue May 7 12:10:08 1991 Date: Tue, 07 May 91 15:44:27 BST From: "CG2" (CG2 at UKACRL) To: chemistry@ccl.net Subject: Transformation of Integrals Status: R I have a question regarding the transformation of integrals from one basis set to another. My problem is as follows, 1) I have an integral generator for Slater functions 2) I have an MCSCF code which works in D2h symmetry and is usually fed by a Gaussian integral generator. My goal is to transform the integrals over Slater functions (complex spherical harmonics) to integrals over real spherical harmonics since these would then be in C2v symmetry. This is not a mathematically difficulty problem since the transformation is very simple. However it is awkward because each Slater-type two electron integral can contribute to more than one C2v integral. Does anyone have, or know of, a code which can perform this task already ? If I can find something off the shelf rather than write, test and debug my own then I can save a lot of time. Charles J Gillan, Dept Applied Mathematics, Queen's University, Belfast N. Ireland BT7 1NN e-mail : CG2 at UKACRL on BITNET From chemistry-request@ccl.net Tue May 7 12:33:29 1991 Date: Tue, 7 May 91 11:57:36 EDT From: bernhold@qtp.ufl.edu To: CG2%IBM-B.RUTHERFORD.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU, chemistry@ccl.net Subject: Re: Transformation of Integrals Status: R Most two-eletron integral transformation codes could probably be adapted fairly easily to handle this. They wouldn't normally be setup for complex transformation matrices, and for the very specific purpose you have in mind, it would probably not be terribly efficient (too general for your needs) but it would be a good, tested starting point. It may even be that your MCSCF code has a transformation built into it, as I believe MCSCF calculations are somethings done that way. From jkl@ccl.net Tue May 7 22:51:10 1991 Date: Tue, 07 May 91 22:31:20 EDT From: jkl@ccl.net Subject: Repeated postings to Comp.Chem.List To: chemistry@ccl.net Status: R Just a reminder from your list coordinator. If you post something to the chemistry@ccl.net (Computational Chemistry List) you do not have to get your posting yourself but others will get it. The cause for this behaviour is that some mailer programs are so "smart" that they suppress the messages with the same From: and To: lines. To get a copy of your posting you usually need to explicitly Cc: the message to yourself. When you are unsure if your message was posted, please check with me first, so we do not put unnecessary strain on our networks and subscribers (the list has now more than 600 participants). Your Friendly (?) List Coordinator Jan Labanowski Ohio Supercomputer Center jkl@ccl.net jkl@oscsunb.ccl.net JKL@OHSTPY.BITNET