Resolution of the Identity


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Posted by Samir ZEIN on November 03, 2008 at 17:25:47:

Dear users and developers,

I am a new user of MOLCAS and happy to be so.
The use of RI is of high importance for me since it should reduce efficiently the estimation time of the 2 electron integrals. It looks like this approximation is only available in the latest version of MOLCAS - this is may be why I couldn't find any related information on this bulletin. I have one simple question and one comment:
1 - How can I precise the type of auxiliary basis set in my input file? (an example input with several atoms molecules would be of nice help).
Comment:
I think that the informations about the RI approximations listed in page 323 in the users manual could be completed by explaining that the RIJ is for the coulomb terms, RIK is for exchange terms (All these informations are available in the ORCA manual)... By the way, we cannot know anything about the RICD whose paper is submitted to ? journal. Finally the /molcas.7.0.i686/basis_library/jk_Basis/ directory was empty in our version of MOLCAS. Does this mean that the RIJK is currently not available (This is a second question).

Many thanks in advance for the help
Best regards
Samir


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