From AHOLDER@VAX1.UMKC.EDU Sun Mar 21 10:39:23 1993 Date: 21 Mar 1993 16:39:23 -0600 (CST) From: Andy Holder Subject: Announcing AMPAC 4.5 To: CHEMISTRY@ccl.net Message-Id: <01GW2RJG4MJ690PKLF@VAX1.UMKC.EDU> Announcing AMPAC 4.5 with Graphical User Interface AMPAC 4.5 is the next release in the continuing software and scientific development effort carried out by Semichem under the direction of Prof. Andrew Holder. The new version of AMPAC incudes substantial improve- ments, such as new SAM1 parameters (F, Cl, Br, I, Si, and S), additoion of the eigenvector following (EF) method, and automatic calculation of symmetry point groups. The manual has also been updated and now con- tains many more examples and more in depth explanations of the various options. The graphical user interface now displays multiple molecules, dynamic vibrational modes and other enhancements. For further infor- mation and pricing, contact Dr. Holder at the address below. Academic discounts and site licenses are available. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Semichem || BITNET Addr: AHOLDER@UMKCVAX1 12716 W. 66th Terrace || Internet Addr: aholder@vax1.umkc.edu Shawnee, KS 66216 || Phone Number: (913) 268-3271 || FAX Number: (913) 268-3445 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From AHOLDER@VAX1.UMKC.EDU Sun Mar 21 11:36:57 1993 Date: 21 Mar 1993 17:36:57 -0600 (CST) From: Andy Holder Subject: Semichem at ACS To: CHEMISTRY@ccl.net Message-Id: <01GW2TVM7WW290PKLF@VAX1.UMKC.EDU> Netters, I forgot to mention in the last post that we will be showing the soft- ware at the Denver ACS meeting in booth #930. Sory for the wasted bandwidth. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From HSUS@chemv2.mps.ohio-state.edu Sun Mar 21 15:24:00 1993 Date: Sun, 21 Mar 1993 20:24 EST From: HSUS@chemv2.mps.ohio-state.edu Subject: CPU time for vibrational frequency calculation using GAUSSIAN92 To: CHEMISTRY@ccl.net Message-Id: Dear Everybody, This is the follow-up my previous question about "Problem with vibrational frequency calculation using GAUSSIAN92" for [B10H14I]- using LANL1DZ basis sets. Thanks for those who reply my question. The calculation finally finished normally. It took 8 days 13 hours 46 minutes 10.5 seconds of cpu time. I thought everybody may be interested to know that. Thanks again. Sincerely yours, Ruth Hsu