Subject: RE: Partial optimization in cartesian coordinates

From: "Shobe, Dave" <[email-masked]>
Date: Thu, 26 Apr 2001 10:59:51 -0400

I've not tried this, but apparently (from the manual) if you use
opt=modredundant, you can put an input line such as:

X 9 F

and this will freeze the cartesian coordinates of atom 9.  I do not know how
the input orientation to standard orientation conversion treats this!!

--David Shobe
Süd-Chemie Inc.
phone (502) 634-7409
fax     (502) 634-7724
email  [email-masked]