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