[molpro-user] Curves not smooth

Bhargava Anusuri bhargava.anusuri at gmail.com
Tue Sep 10 07:51:36 BST 2013

Dear MOLPRO users,
              I've been computing two-state potential energy curves of same
symmetry for A+ - BC type system. For some r(B-C) values the the second
state is not smooth with sharp inflections. I circumvented this problem in
some cases by increasing n value in 'state,n;'. But in some cases it still
persists. Any help is greatly appreciated.

Bhargava Anusuri,
C/O Prof. Sanjay Kumar,
Chemistry Dept.,
IIT Madras.
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