Subject: Re: G: reasonable geometry

From: "Stefan Fau" <[email-masked]>
Date: Tue, 7 Oct 1997 11:21:04 MDT

Hi,

did you use opt=addredundant? Standard optimizations in G94 convert every 
geometry specification to redundant internal coordinates. the needed keyword is 
opt = addredundant and, after the molecule specification(s), 
N1 N2 [N3 [N4]] [value] F 
with Ni = number of atom in the molecule spec.
the value is length, angle or dihedral angle, depending on the number of atoms. 
F means frozen and the value is reached in the final structure, not necessarily 
in the intermediate structures. 

By the way, for questions on Gaussian that are not general TC questions, there 
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Stefan
__________________________________________________________
 | Stefan Fau                [email-masked] |
 |                                                     |
 | FB Chemie der Philipps-Universitaet Marburg         |
 | Hans-Meerwein-Str.                                  |
 | D-35032 Marburg                                     |
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