From chemistry-request@ccl.net Tue May 14 15:27:39 1991
Date:     Tue, 14 May 91 14:40 EDT
From: <BUTENHOF%CWRU.BITNET@CUNYVM.CUNY.EDU>
Subject:  Curt Breneman's CHELPG for charge calc is already on OSC's Y-MP
To: chemistry@ccl.net
Status: R

        Several people have expressed an interest in testing out
CHELPG.  It calculates the monopole condenced charges using Gaussian 88
or 90 CHECKPOINT files.  The program is discussed in J. Comput. Chem , 1990,
11, 361-373.  Curt has authorized me to make the source and executable
available to those at OSC who are interested.

                contact  Ken Butenhof   BUTENHOF@CWRU
                                or      kxb3@po.cwru.edu
                                or  phone (216) 486-6424

From chemistry-request@ccl.net Tue May 14 16:35:28 1991
Date: Tue, 14 May 91 16:03:01 EDT
From: Kevin Moore <kmoore@ncsc.org>
To: BUTENHOF%CWRU.BITNET@CUNYVM.CUNY.EDU
Subject: Curt Breneman's CHELPG for charge calc is already on OSC's Y-MP
Status: R

      Is this version optimized for the Y-MP? We have been given a version
which runs VERY poorly on the Cray because of the way that INTGRL was
written. Has this routine been vectorized? We are currently working on
optimizing it, but will put it aside if someone has already done the
job.


From chemistry-request@ccl.net Tue May 14 16:35:44 1991
Date: Tue, 14 May 91 16:04:46 EDT
From: Kevin Moore <kmoore@ncsc.org>
To: BUTENHOF%CWRU.BITNET@CUNYVM.CUNY.EDU
Subject: Curt Breneman's CHELPG for charge calc is already on OSC's Y-MP
Status: R

The last note which came through was unsigned.

Please contact me: Kevin Moore
                   North Carolina Supercomputing Center
                   (919) 2248-1179
                   kmoore@ncsc.org