From chemistry-request@ccl.net Thu Sep 5 13:24:11 1991 Date: Thu, 5 Sep 91 17:12:18 GMT From: James P. Schmidt To: CHEMISTRY@ccl.net Subject: CHELPGUNIX Status: R We have recently compiled CHELPG to run on our SGI platforms and discovered that we get a different answer for the water test job than the one provided in the doc file. I believe this is a problem with Gaussian 90 on our boxes not CHELPG as we have always had problems with the STO-3G basis set which remain unresolved. We have been able to reproduce data >from the article (J. Comput. Chem., 11, 361-373 (1990)) refernced in the doc file. I would appreciate it if anyone who has run CHELPG with a haigher basis set than STO-3G on a relatively small molecule would let me have your Gausian and CHELPG output files so I can make an exact comparison. Also I would appreciate it if anyone could point out any further discussion on choosing Van der Waal's exclusion radii for larger atoms ( second row and transition metals ) for use in CHELPG. Jim Schmidt University of Rochester Pharmacology Dept. jims@duce.medicine.rochester.edu jps From chemistry-request@ccl.net Thu Sep 5 14:39:23 1991 Date: Thu, 5 Sep 1991 14:30 EST From: Since when is feminism a heresy? Subject: chelp and exclusion radii To: chemistry@ccl.net Status: R Jim Schmidt asks about choosing radii for CHELPG for second row atoms and transition metals. We are currently using a set of radii taken >from fits to calculated electron density surfaces on representative molecules (see JACS 106, 563 [1984]) for CHELP calculations. Since CHELPG is substantially the same as CHELP (except for the difference in point selection) I would expect that these would work well. Tables are given for second row atoms but not transition metals. Michelle M. Francl Chemistry Bryn Mawr College mfrancl@cc.brynmawr.edu