BSSE calculations

[Timothy John Giese]

Something you could try is increasing your convergence criteria.

A test you could run is trying the set of thetas = [170.00, 170.01, 
170.02, 170.03].  In some cases, if your convergence criteria are not
tight enough, you may see your energies drop just by
performing more calculations.  I'm not sure, but I believe the
initial guess used in performing the second (or higher) iteration of 
your do loop is not the same initial guess in the first iteration of 
your do loop.

A simple test to see if this is the problem you are encountering
is to run each calculation in a different file instead of using
a do loop.  If you get different answers, then I think increased
convergence criteria is necessary.

Cheers,
Tim Giese

University of Minnesota
giese025 at tc.umn.edu