From chemistry-request@ccl.net Fri Feb 28 19:11:19 1992 Date: Fri, 28 Feb 92 09:24:03 GMT From: Mark Forster To: CHEMISTRY Status: R Subject: Ab initio and Density functional codes. MAIL FROM Mark .J. Forster, Informatics Laboratory, National Institute for Biological Standards and Control (NIBSC), Blanche Lane, South Mimms, Hertfordshire, EN6 3QG, UK. Tel (0707) 54753 Fax (0707) 46730 e-mail from within the u.k. use forster@uk.ac.nibsc.computing rest of the world uses the reverse order system. forster@computing.nibsc.ac.uk Dear Computational Chemists, As a recent convert to quantum mechanical methods and still largely a user of semi-empirical (MOPAC) methods I have a number of queries about more sophisticated methods. 1. How much does Gaussian 90 cost to a non-profit organisation such as ourselves. Does it run without problems on SUN and SG platforms. What is the address of Gaussian Inc. 2. QCPE have some versions of Gaussian (such as Gaussian 80/UCSF) available for only a few hudred dollars. Do the versions from Gaussian Inc. have enough advantages to make the extra cost wothwhile. 3. Any comments on other QCPE supplied Ab initio packages such as HONDO would be much appreciated. Our criteria for selecting a package will include ease of use near the top of the list (MOPAC is very easy to get going with). We are largely interested in conformational analysis of organic molecules and also in parameter generation for molecular mechanics and dynamics. What are the available density functional codes. I know of DGAUSS (from Cray) and DMOL (from Biosym). Are there any molecular DF packages in the acadmic/low cost domain. Here is the 64 dollar question what are the relative merits of Ab initio HF vs DF. Any comments much appreciated. Best Wishes Mark J. Forster p.s. sending message to CHEMISTRY%ccl.net@uk.ac.nsfnet-relay