From chemistry-request@ccl.net Fri Sep  6 10:44:58 1991
Date: Fri, 6 Sep 91 04:57:15 EDT
From: m10!frisch@uunet.UU.NET (Michael Frisch)
Subject: Re: CHELPGUNIX
To: chemistry@ccl.net
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
    
    

In general, Gaussian 90 works fine on the SGI regardless of basis set.
Anyone who has specific problems or concerns should report them to
moses@gaussian.com.

Mike Frisch
Gaussian, Inc.
-------

From chemistry-request@ccl.net Fri Sep  6 11:44:50 1991
Date: Fri, 06 Sep 91 10:23:22 CDT
From: GA0205%SIUCVMB.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU
To: chemistry@ccl.net
Subject: multireference ci optimization program?
Status: R

Can anyone tell me whether a multireference CI optimization
program is available. I am looking at some systems where single
reference CI seems inadequate and I would like to be able to do
geometry optimization at the CI level using as references the
dominant configurations generated in a MCSCF calculation.

From chemistry-request@ccl.net Fri Sep  6 15:17:01 1991
Date: Fri, 6 Sep 91 14:07:38 -0500
From: rbw@msc.edu (Richard Walsh)
To: chemistry@ccl.net
Subject: DMol 2.1
Status: R


Friends,

For those of you that have started to use this new release have you:

1. Noticed that the BOHR modifier to the GEOMETRY keyword seems
   not to work (that is, angstroms are always assumed to be offered 
   in the input file and conversion to bohrs always takes place giving 
   extra-long bond lengths [and optimizations runs] when you actually 
   provided bohrs).

2. Found that frequency calculations only print out the Hessian.
   You seem to have to then calculate the frequencies yourself.

If these features are not part of your 2.1 please let me know.

Gratefully,


Richard Walsh 
MSC