Energy Conservation Problems
August Melcher
august... at gmail.com
Mon Oct 27 22:27:40 UTC 2014
I'm a bit confused on how to activate the printing of both the analytic and
numerical forces. I tried using the print option debug as well as &DEBUG
DEBUG_FORCES and neither option nor the combination of the two seems to
print out two different sets of forces.
I tried running SCF with an argon dimer and OT/CG/GOLD and got the attached
convergence behavior. It appears to converge to the same number in each
outer SCF loop but still is not being considered converged. Does this
indicate any specific problem with the derivatives?
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