[molpro-user] SAPT performance

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Thu Nov 11 13:03:06 GMT 2010

Dear Raphael,

there are a few possibilities that might make the DFT calculations
faster.  Firstly, you could increase the grid blocking size (default 512)
of the integration grid (if memory allows). Secondly, you can run the
DFT calculations with Poisson density-fitting. One could also
play with the coarseness factor for the DFT integration grid
(from my own experiences this does not lead to significant
time savings if one uses generally tight convergence thresholds).
Of course, you can also reduce some thresholds (for energy,
integration grid,...), but this I would not recommend or at least
one should test how much this influences the results.


Am Sonntag 07 November 2010, 19:25:04 schrieb Berger Raphael:
> Dear Molpro-Users,
> I try to do some SAPT calcluations on a "relatively small" symmetric
> dimer.
> Somehow I feel, that it runs not all too fast. I tried to use all the
> possible speed-up options which I am aware of.
> I wonder if there are other possibilities to increase the performance.
> For instance the monomer B calculation is exactly the same as the monomer
> A one...
> I would be very grateful for any hints and suggestions (input is
> attached).
> Best regards
>  	R. Berger

Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de

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