Subject: partial optmization with g98

From: Jesus Rodriguez-Otero <qftjesus[at]usc.es>
Date: Fri, 21 Nov 2003 12:10:30 +0100

Dear netters

I am trying to perform a partial optimization with gaussian 98. I am 
employing the modredundant option, and adding lines like

1 B
2 B
* F

to freeze cartesian coordinates of selected atoms.
In fact, those cartesian coordinates are frozen, but forces and 
displacements are computed and included in the convergence test and,
therefore, no convergence is reached.

Does anybody knows how this problem be solved?

Bye

                   \|/
               (  @ @  )
-------oOo-(_)-oOo------------------------------------------------------

Jeszs Rodrmguez-Otero
Departamento de Qummica Fmsica, Facultade de Qummica
Universidade de Santiago
15782 Santiago de Compostela, (Spain)
Phone: (+34)-981563100 ext 14436, Fax: (+34)-981595012
qftjesus[at]usc.es
http://web.usc.es/~qftjesus/index.html