Subject: Gaussian geometry opt

From: Helmut Schwarz <[email-masked]>
Date: Tue, 26 Jul 94 18:38:05 +0200

Hi Gaussian world,

Couls somebody help me with a problem in Gaussian Fletcher-Powell geometry
optimization? For some procedures analytical gradients are not available in
the Gaussian code. Often when using FP algorithm the Error message 

 FPERR ACTIVE:        -1
   1.8112400      1.8301373     0.18897260e-01 0.00000000e+00 0.30647650e-02 -91
.500004     0.00000000e+00 0.00000000e+00
   2.0210047      2.0210047     0.18897260e-01 0.00000000e+00 0.00000000e+00 0.0
0000000e+00 0.00000000e+00 0.00000000e+00
   2.7177144      2.7177144     0.18897260e-01 0.00000000e+00 0.00000000e+00 0.0
0000000e+00 0.00000000e+00 0.00000000e+00
   1.7910862      1.7910862     0.17453293e-01 0.00000 .....etc.

appeares.
How to avoid this problem ?

Jan Hrusak
TU Berlin
[email-masked]