Thomas
thomaspijper@hotmail.com
Thank you for your suggestions, I've managed to speed up my calculations quite a bit.
Kind regards,
Thom
On Sun Sep 16 '12 9:57pm, Alex Granovsky wrote
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>Dear Thom,
>On Sun Sep 16 '12 7:57pm, Thomas wrote
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>>Dear Alex,
>>Thank you for this information. I'll try if parallel execution will improve performance.
>>I have one question regarding skipping the MQCACI step. Normally, I run the MCSCF part in parallel with
$CONTRL WIDE=.T. $ENDto punch orbitals with extra accuracy, and then do the XMCQDPT2 part separately in multithreading mode with
$MXQDPT INORB=2 $ENDto read in the converged orbitals and skip the MCSCF step. Am I correct in assuming that in this scenario it is not possible to skip the MQCACI step?
>It is still possible to avoid first MQCACI this way, although the way I described before is a bit more economical.
>To avoid first MQCACI procedure, add the following to the input
>file for the MCSCF stage:
>
$contrl wide=.t. $end ! The sd=.t. option should be used to preserve the exact symmetry ! of MCSCF orbitals during various transformations e.g. generation ! of natural orbitals or Fock orbitals $mcscf iforb=.t. sd=.t. $end
>Upon completion, extract all OPTIMIZED MOs and then moread all of them, including virtual ones in the input for the subsequent XMCQDPT stage.
>In addition, add the following to the XMCQDPT input:
>
$xmcqdpt inorb=2 iforb=0 $end
>Kind regards,
>Alex
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