Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects
J Chem Theory Comput
.
2012 Nov 13;8(11):4239-48.
doi: 10.1021/ct300623j.
Epub 2012 Sep 4.
Authors
Jochen Autschbach
1
,
Daoling Peng
2
,
Markus Reiher
2
Affiliations
1
Department of Chemistry, University at Buffalo, State University of New York , Buffalo, New York 14260-3000, United States.
2
ETH Zürich , Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.
PMID:
26605587
DOI:
10.1021/ct300623j
No abstract available