relativistic basis sets Recently Published Documents

Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02382h ◽

2019 ◽

Vol 21 (30) ◽

pp. 16658-16664 ◽

Cited By ~ 8

Author(s):

Yannick J. Franzke ◽

Robert Treß ◽

Tobias M. Pazdera ◽

Florian Weigend

Keyword(s):

Basis Sets ◽

Relativistic Basis Sets ◽

Shielding Constants ◽

Triple Zeta

We present property-tailored all-electron relativistic Karlsruhe basis sets for the elements hydrogen to radon.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

The Journal of Chemical Physics ◽

10.1063/1.5010587 ◽

2017 ◽

Vol 147 (24) ◽

pp. 244106 ◽

Cited By ~ 47

Author(s):

J. Grant Hill ◽

Kirk A. Peterson

Keyword(s):

Alkali Metal ◽

Alkaline Earth ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Relativistic Basis Sets ◽

Molecular Calculations

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements

10.1007/s00214-013-1434-9 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 40

Author(s):

David H. Bross ◽

Kirk A. Peterson

Keyword(s):

Basis Sets ◽

Relativistic Basis Sets ◽

Correlation Consistent

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5 p and 6 p elements

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_3 ◽

2013 ◽

pp. 19-30

Author(s):

David H. Bross ◽

Kirk A. Peterson

Keyword(s):

Basis Sets ◽

P Elements ◽

Relativistic Basis Sets ◽

Correlation Consistent

All-electron scalar relativistic basis sets for the 6p elements

10.1007/s00214-012-1292-x ◽

2012 ◽

Vol 131 (11) ◽

Cited By ~ 55

Author(s):

Dimitrios A. Pantazis ◽

Frank Neese

Keyword(s):

Basis Sets ◽

All-Electron Scalar Relativistic Basis Sets for the Actinides

Journal of Chemical Theory and Computation ◽

10.1021/ct100736b ◽

2011 ◽

Vol 7 (3) ◽

pp. 677-684 ◽

Cited By ~ 138

Author(s):

Dimitrios A. Pantazis ◽

Frank Neese

Keyword(s):

Basis Sets ◽

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

10.1007/s00214-010-0764-0 ◽

2010 ◽

Vol 128 (1) ◽

pp. 69-82 ◽

Cited By ~ 336

Author(s):

Brian P. Prascher ◽

David E. Woon ◽

Kirk A. Peterson ◽

Thom H. Dunning ◽

Angela K. Wilson

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Relativistic Basis Sets ◽

Molecular Calculations

Revised relativistic basis sets for the 5d elements Hf–Hg

10.1007/s00214-009-0717-7 ◽

2009 ◽

Vol 125 (1-2) ◽

pp. 97-100 ◽

Cited By ~ 97

Author(s):

Kenneth G. Dyall ◽

Andre S. P. Gomes

Keyword(s):

Basis Sets ◽

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

Journal of Chemical Theory and Computation ◽

10.1021/ct900090f ◽

2009 ◽

Vol 5 (9) ◽

pp. 2229-2238 ◽

Cited By ~ 189

Author(s):

Dimitrios A. Pantazis ◽

Frank Neese

Keyword(s):

Basis Sets ◽