[molpro-user] how to increase number of iterations in SCF ?
Sabyasachi Roy Chowdhury
chem.sabyasachi at gmail.com
Sat Apr 16 20:21:26 CEST 2016
Dear Molpro users;
I'm a beginner at Molpro. I'm trying to do optimization of an open shell
complex followed by frequency calculation. The programme crashes after 60
iterations during optimization where the energy remains
far from the convergence threshold.
I tried using following ways to increase the number of iterations:
but no success.
Here the system contains 427 electrons, symmetry C1, ground state is sextet.
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