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Re: geometry optimization slow rms convergance

Pedro Silva
pedros@ufp.edu.pt


Cartesian coordinates are not the best choice for optimizations. You should enable delocalized coordinates generation with
$contrl nzvar=1 $end
$zmat dlc=.t. auto=.t. $end

The manual has more info...

Pedro S.

PS: Your output came from Gamess-US, rather than Firefly. Syntax and commands are very similar in both programs, but some Firefly advice in these pages will NOT work with Gamess-US.
Give Firefly a try: DFT is usually faster in Firefly, MP2 is dramatically faster and XMCQDPT2 is only available in FF. Nowadays, I only use Gamess-US for coupled-cluster computations (which are absent in FF). QM/MM is possible in Gamess-US  using the $QUANPOL card, and that is the second kind of computations not easily available in standard FF presently.


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