#1 Thu Jun 02, 2016 11:50 am
Registered: May 2016
I am a new member of the community and I would like to know if you ever happen to get the following warning when running q-chem:
Q-Chem warning in module xxxxxxxxx/builds/qctk0827/gesman/AtomicMatrix.C, line 352:
SphericalizeMat doing nothing for f functions
The warning appears several times in the calculation before the SCF cycles is started.
I search for the keyword SphericalizeMat in the forum but nothing showed up.
Did you come across this before? Do you happen to know in which way this warning affects the result of the calculations?
Hope this is the right place to ask! If you know who I should ask better please let me know. I am using q-chem 4.2
The input is as follows:
THRESH 11 ;[should be at least 3 grater than SCF_CONVERGENCE]
..follows molecular system