Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications

Detlev Figgen; Kirk A. Peterson; Hermann Stoll

doi:10.1063/1.2822992

Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications

The Journal of Chemical Physics ◽

10.1063/1.2822992 ◽

2008 ◽

Vol 128 (3) ◽

pp. 034110 ◽

Cited By ~ 14

Author(s):

Detlev Figgen ◽

Kirk A. Peterson ◽

Hermann Stoll

Keyword(s):

Relativistic Pseudopotentials

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First order perturbation treatments for relativistic pseudopotentials and corrections to the Hartree-Fock method

Molecular Physics ◽

10.1080/00268978100100831 ◽

1981 ◽

Vol 42 (5) ◽

pp. 1073-1103 ◽

Cited By ~ 18

Author(s):

N.C. Pyper ◽

P. Marketos

Keyword(s):

Order Perturbation ◽

First Order ◽

Hartree Fock ◽

First Order Perturbation ◽

Relativistic Pseudopotentials

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Relativistic Pseudopotentials and Their Applications

Computational Methods in Lanthanide and Actinide Chemistry ◽

10.1002/9781118688304.ch6 ◽

2015 ◽

pp. 147-179 ◽

Cited By ~ 1

Author(s):

Xiaoyan Cao ◽

Anna Weigand

Keyword(s):

Relativistic Pseudopotentials

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Ab initio STUDY OF COMPOUNDS CONTAINING MERCURY USING RELATIVISTIC PSEUDOPOTENTIALS——The Electronic Structures of HgX2 (X=Cl, Br, Ⅰ)

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb19890509 ◽

1989 ◽

Vol 5 (05) ◽

pp. 551-557

Author(s):

Ma Zhongxin ◽

◽

Dai Shushan

Keyword(s):

Ab Initio ◽

Electronic Structures ◽

Relativistic Pseudopotentials

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Relativistic Pseudopotentials

Theoretical Chemistry and Physics of Heavy and Superheavy Elements - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-94-017-0105-1_10 ◽

2003 ◽

pp. 399-438 ◽

Cited By ~ 8

Author(s):

Peter Schwerdtfeger

Keyword(s):

Relativistic Pseudopotentials

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ChemInform Abstract: Relativistic Pseudopotentials: Their Development and Scope of Applications

ChemInform ◽

10.1002/chin.201212276 ◽

2012 ◽

Vol 43 (12) ◽

pp. no-no

Author(s):

Michael Dolg ◽

Xiaoyan Cao

Keyword(s):

Relativistic Pseudopotentials

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Relativistic Pseudopotentials

Challenges and Advances in Computational Chemistry and Physics - Relativistic Methods for Chemists ◽

10.1007/978-1-4020-9975-5_6 ◽

2010 ◽

pp. 215-277 ◽

Cited By ~ 19

Author(s):

Xiaoyan Cao ◽

Michael Dolg

Keyword(s):

Relativistic Pseudopotentials

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Development of fully relativistic pseudopotentials and application to a thin magnetic film on the metal

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2006.10.491 ◽

2007 ◽

Vol 310 (2) ◽

pp. 1637-1639 ◽

Cited By ~ 1

Author(s):

A. Hosokawa ◽

M. Tsujikawa ◽

H. Shiroishi ◽

T. Oda

Keyword(s):

Magnetic Film ◽

Thin Magnetic Film ◽

Relativistic Pseudopotentials

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On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00655-2 ◽

2000 ◽

Vol 324 (5-6) ◽

pp. 453-458 ◽

Cited By ~ 26

Author(s):

Young-Kyu Han ◽

Kimihiko Hirao

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Relativistic Pseudopotentials

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Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd

The Journal of Chemical Physics ◽

10.1063/1.2647019 ◽

2007 ◽

Vol 126 (12) ◽

pp. 124101 ◽

Cited By ~ 614

Author(s):

Kirk A. Peterson ◽

Detlev Figgen ◽

Michael Dolg ◽

Hermann Stoll

Keyword(s):

Basis Sets ◽

Correlation Consistent ◽

Consistent Basis ◽

Relativistic Pseudopotentials

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Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides

Theoretica Chimica Acta ◽

10.1007/bf01113348 ◽

1996 ◽

Vol 93 (3) ◽

pp. 141-156 ◽

Cited By ~ 8

Author(s):

M. Dolg

Keyword(s):

Configuration Interaction ◽

Hartree Fock ◽

Configuration Interaction Calculations ◽

Relativistic Pseudopotentials

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