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Re^5: Speeding up ALTTRF during XMCQDPT2 calculations

Thomas
thomaspijper@hotmail.com


Dear Alex,

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
----------------------------------------------
>Dear Thom,

>On Sun Sep 16 '12 7:57pm, Thomas wrote
>--------------------------------------
>>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. $END
to punch orbitals with extra accuracy, and then do the XMCQDPT2 part separately in multithreading mode with
$MXQDPT INORB=2 $END
to 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?
>>
>>
>>Kind regards,
>>Thom

>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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