[molpro-user] Molpro claims it is stopping, but carries on with unreasonable norm

Tibor Győri tiborgyri at gmail.com
Tue Oct 10 15:15:02 CEST 2017

Dear Molpro users,

I have noticed something that may be a bug in Molpro 2015.1.
Sometimes when performing CC calculations on extreme geometries, the CC
iterations run into trouble, and Molpro prints "UNREASONABLE NORM.

This would be completely fine, however Molpro then proceeds to carry on
with the obviously doomed calculation until either the maximum number of
iterations are reached, or the calculation implodes into NaNs(yes, that
does happen), thus wasting CPU time, that could be saved by just aborting
immediately. (see attached log)

I think, since the message states it is stopping, but it keeps going, this
is a bug. What are your thoughts?

Tibor Győri
MSc student
University of Szeged
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