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Calculations on noble Pt, Au with LSDalton

Posted: 25 Nov 2019, 13:53
by 413
Hi, all experts,

I noticed in the lsdalton manual that "The LSDalton program does not support the use of effective core potentials"

This means that I cannot use lsdalton to get the localization orbitals of Pt/Au-containing complexes. Am I right?

Thanks.

Re: Calculations on noble Pt, Au with LSDalton

Posted: 26 Nov 2019, 17:17
by simensr
You can still run all-electron calcluations of complexes with Pt and Au with LSDalton, but this is probably not a very good idea, as you will not account for any relatvisitic effects.

Re: Calculations on noble Pt, Au with LSDalton

Posted: 03 Dec 2019, 06:55
by houqq
Hi all,

Is there any plan to support relativistic calculations in LSDalton like (X2C,or the simplest ZORA)?

Thanks A lot.

Re: Calculations on noble Pt, Au with LSDalton

Posted: 03 Dec 2019, 09:37
by simensr
There are, and has been for quite some time, a plan to implement ecp's for LSDalton. This is in the making, but relies on developments in a sister library. There are no plans at current for X2C or ZORA, unfortunately.