From chemistry-request@ccl.net Sun Aug 16 21:22:26 1992 Date: 17 Aug 92 00:57:18 EDT From: To: chemistry@ccl.net Status: R dear netters, I would greatly appreciate receiving informations about the introduction of Morokuma decomposition in Gaussian xx or related programs. Thanking you for your help, B. Maigret ==> ugmm016@frors31 --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Sun Aug 16 22:20:04 1992 Date: Mon, 17 Aug 92 09:31:36 EST From: (Dr.) Dave Winkler Subject: Re: semiempirical calculations To: chemistry@ccl.net Status: R I don't know about dipole moments other than the publications by Dewar's and Stewart's groups which are widely known. I have been using AM1 and PM3 for calculating the attractive and repulsive gauche effects (review, E. Juaristi, J. Chem. Ed., 56, 438 (1979)) in model compounds and have found PM3 to be much better (e.g. AM1 predicts 1,2-difluoroethane to prefer the trans conformation by 0.54 kcal/mole whereas PM3 give the expected gauche preference by 1.38 kcal/mole). Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net ---