[molpro-user] MOLPRO 2006

Reinhard Schinke rschink at gwdg.de
Wed Sep 26 09:27:16 BST 2007


Hallo,
using MOLPRO 2006 I frequently find the error message

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#

                                                  ERROR DETECTED
                                                  **************

     EXCESSIVE GRADIENT IN CI

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#

in MCSCF calculations. Using the  2002 version  I did not find this message.
Actually, the same (or similar) jobs using version 2002 run much
'smoother', i.e, without this or other error messages.

What does this message mean and is there a way to 'cure' it ?

Reinhard Schinke





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