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#1 2021-05-31 02:47:10

Registered: 2019-07-26
Posts: 16

DKH contact density calculation with picture change corrections

Dear OpenMolcas Users,

I am hoping to get some help on calculating DKH contact densities with picture change corrections. According to Mastalerz, Lindh, and Reiher "The Douglas–Kroll–Hess electron density at an atomic nucleus (2008)" Arbitrary-order DKH transformation of the density operator was implemented into Molcas for calculating accurate DKH electron densities at the atomic nuclei. It also appears DKH picture-corrected contact densities have been used in subsequent publications and I am hoping someone knows which keyword/submodule triggers this calculation.

I look everywhere in the manual but I could not find much information. I found the ATOM/TOTAL calculation in the GRID_IT submodule, however, the contact densities do not improve with DKH order and are quite overestimated compared to DIRAC DC calculations. I am guessing that ATOM/GRID_IT contact density calculations do not account for picture change corrections but I am not sure.

Any info would be a great help!
Thank you,

Last edited by laumot (2021-06-02 01:47:57)


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