Integrate the so-called CRENBL spin-orbit operator into NWChem
EMSL Project ID
35797
Abstract
The main objective is to integrate the so-called CRENBL spin-orbit operator potential parameters that I have developed, and will continue to develop during my visit, into the NWChem software suite basis set and the EMSL Basis Set Exchange library for the whole periodic system. The accuracy that can be obtained with these spin-orbit potentials compared to fully relativistic Dirac-Fock methodologies is much better than those of other spin-orbit potentials available to the NWChem users. Availability of these spin-orbit potentials in NWChem will directly support the Geochemistry/Biogeochemistry and Subsurface Science Theme in that it will allow EMSL users to obtain more accurate results when studying the reaction mechanisms of heavy-element contaminants at various interfaces at the molecular scale.These spin-orbit operators are derived from the CRENBL relativistic effective core potentials (RECPs), which currently reside in the NWChem software and on the EMSL Basis Set Exchange website. Both the RECPs and spin-orbit potentials come directly from the Lee-Ermler-Pitzer-Christiansen RECP formalism, and they are unique in that they are rigorously derived from fully relativistic Dirac-Fock atomic wave functions – that is, no parameterization or empirical data is used. In fact, I have been receiving requests to derive the spin-orbit operators not only to be used with the CRENBL, but also with other RECPs such as the popular Stuttgart or LANL ones. My spin-orbit potentials would be an excellent addition to the NWChem basis set library, making spin-orbit coupling calculations on transition metals and heavy-elements a much more straightforward option.
Project Details
Project type
Exploratory Research
Start Date
2009-06-03
End Date
2009-12-10
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
Ermler WV, JR, and JL Tilson. 2012. "Generally Contracted Valence-Core/Valence Basis Sets for Use with Relativistic Effective Core Potentials and Spin-Orbit Coupling Operators." Computational and Theoretical Chemistry 1002:24-30. doi:dx.doi.org/10.1016/j.comptc.2012.09.020