Problem with DKH in MOLCAS 7

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Posted by Andy Kerridge on December 18, 2007 at 18:52:32:

Hi,

I am having trouble including scalar relativistic effects via the Douglas-Kroll-Hess Hamiltonian in MOLCAS 7. Input syntax has changed in this version, the keyword 'Douglas-Kroll' of 6.4 has been replaced with RxxPyy, where the 2nd order DKH is obtained by using R02O, according to the manual. I have tried this, and the keyword is ignored, although seward executes without errors. I have also tried the syntax 'R02O02' and 'R03O', all without any effect. Other keywords requesting additional integrals to be computed, e.g. AMFI, work as expected. Am I doing something stupid, or is there a problem here?

Thanks,

Andy Kerridge


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