TURBOMOLE Users Forum

TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: Addiw7 on February 13, 2013, 07:03:20 pm

Title: rij in rimp2 calculations
Post by: Addiw7 on February 13, 2013, 07:03:20 pm
Hi,

When I try do to rimp2 geometry optimalization I get the error, that I should remove $rij from my control file. I do not have this problem while doing ricc2.

What is wrong than?


Title: Re: rij in rimp2 calculations
Post by: Hauke on February 15, 2013, 11:31:19 pm
For simple RI-MP2 you don't need the $rij keyword ($cbas is enough).

If you want to use "Coulomb- and Exchange-Fitting" (by using the rijk menu in define, setting the $jkbas and $rik keyword together with  $rij (One can also use  $rij without $rjk, see here (http://www.turbo-forum.com/index.php?topic=781.msg2138#msg2138) ) you have to run jobex with the following parameters:
jobex -level cc2 -rijk
Even if you want to use mp2 and therefore have "geoopt model=mp2" is in the control file one has to use level -cc2, see jobex -help. I don't know why the combination of -level mp2 and -rijk is not considered in the jobex-script.

If this post of Christof Hättig (http://www.turbo-forum.com/index.php?topic=107.msg275) is still up-to date it is also relevant to read.

Before you think about using rijk also on bigger jobs you should think about how to parallelise it:
Of course you can run it in serial but maybe it is faster to run it without rijk but several cpus.

If anybody knows a way to run parallel RI-SCF with check of density convergence, I would be really interested