Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds-Reference-Cited by-同舟云学术

Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds

Published:2011-08-09 Issue:9 Volume:7 Page:2766-2779
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Xu Xuefei¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200234r

Reference80 articles.

1. Relativistic energy-consistent pseudopotentials?Recent developments

2. Nonlinear ionic pseudopotentials in spin-density-functional calculations

3. Importance of nonlinear core corrections for density-functional based pseudopotential calculations

4. On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls

5. Effective Core Potentials for DFT Calculations

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