SARC-ZORA @ nwchem 6.0
Just Got Here
3:37:29 AM PDT - Thu, Mar 20th 2014
Hi all,
the SARC-ZORA basis set is not in the library of nwchem 6.0, however it can be found in the library of 6.3.
Are there any objections in using SARC-Zora @ nwchem 6.0? Do I have to upgrade to 6.3 or can I safely use the SARC-ZORA basis set in nwchem 6.0?

Best,
Elvis

Forum Regular
5:59:54 PM PDT - Tue, Apr 8th 2014
Hi Elvis,

The basis sets in question have been published by Pantazis and Neese, http://dx.doi.org/10.1021/ct100736b. The abstract states that these are all electron basis sets for actinides to be used with scalar relativistic density functional theory. As far as I know scalar relativistic ZORA is available in NWChem 6.0 so you should be fined.

Huub


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