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.
Calculations on noble Pt, Au with LSDalton
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- Posts: 185
- Joined: 28 Aug 2013, 09:54
- First name(s): Simen
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- Last name(s): Reine
- Affiliation: University of Oslo
- Country: Norway
Re: Calculations on noble Pt, Au with LSDalton
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.
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- First name(s): Qinqing
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Re: Calculations on noble Pt, Au with LSDalton
Hi all,
Is there any plan to support relativistic calculations in LSDalton like (X2C,or the simplest ZORA)?
Thanks A lot.
Is there any plan to support relativistic calculations in LSDalton like (X2C,or the simplest ZORA)?
Thanks A lot.
-
- Posts: 185
- Joined: 28 Aug 2013, 09:54
- First name(s): Simen
- Middle name(s): Sommerfelt
- Last name(s): Reine
- Affiliation: University of Oslo
- Country: Norway
Re: Calculations on noble Pt, Au with LSDalton
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.
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