Improved ab initio effective core potentials for molecular calculations

Phillip A. Christiansen; Yoon S. Lee; Kenneth S. Pitzer

doi:10.1063/1.438197

Improved ab initio effective core potentials for molecular calculations

The Journal of Chemical Physics ◽

10.1063/1.438197 ◽

1979 ◽

Vol 71 (11) ◽

pp. 4445-4450 ◽

Cited By ~ 280

Author(s):

Phillip A. Christiansen ◽

Yoon S. Lee ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Molecular Calculations ◽

Effective Core Potentials

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Improved ab initio effective core potentials for molecular calculations

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0026 ◽

1993 ◽

pp. 147-152

Author(s):

Phillip A. Christiansen ◽

Yoon S. Lee ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Molecular Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

The Journal of Chemical Physics ◽

10.1063/1.448800 ◽

1985 ◽

Vol 82 (1) ◽

pp. 284-298 ◽

Cited By ~ 6611

Author(s):

Willard R. Wadt ◽

P. Jeffrey Hay

Keyword(s):

Ab Initio ◽

Main Group ◽

Main Group Elements ◽

Molecular Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

The Journal of Chemical Physics ◽

10.1063/1.448975 ◽

1985 ◽

Vol 82 (1) ◽

pp. 299-310 ◽

Cited By ~ 9993

Author(s):

P. Jeffrey Hay ◽

Willard R. Wadt

Keyword(s):

Ab Initio ◽

Molecular Calculations ◽

Effective Core Potentials

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Relativistic effects in ab initio effective core potentials for molecular calculations. Applications to the uranium atom

The Journal of Chemical Physics ◽

10.1063/1.436009 ◽

1978 ◽

Vol 68 (5) ◽

pp. 2386-2397 ◽

Cited By ~ 105

Author(s):

Luis R. Kahn ◽

P. Jeffrey Hay ◽

Robert D. Cowan

Keyword(s):

Ab Initio ◽

Uranium Atom ◽

Relativistic Effects ◽

Molecular Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

The Journal of Chemical Physics ◽

10.1063/1.448799 ◽

1985 ◽

Vol 82 (1) ◽

pp. 270-283 ◽

Cited By ~ 8999

Author(s):

P. Jeffrey Hay ◽

Willard R. Wadt

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials for molecular calculations. II. All‐electron comparisons and modifications of the procedure

The Journal of Chemical Physics ◽

10.1063/1.436172 ◽

1978 ◽

Vol 68 (7) ◽

pp. 3059-3066 ◽

Cited By ~ 65

Author(s):

P. Jeffrey Hay ◽

Willard R. Wadt ◽

Luis R. Kahn

Keyword(s):

Ab Initio ◽

Molecular Calculations ◽

Effective Core Potentials

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Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

The Journal of Chemical Physics ◽

10.1063/1.4986887 ◽

2017 ◽

Vol 147 (7) ◽

pp. 074108 ◽

Cited By ~ 1

Author(s):

Robert A. Shaw ◽

J. Grant Hill

Keyword(s):

Ab Initio ◽

Effective Core Potentials

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Ab initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentials

Journal of the American Chemical Society ◽

10.1021/ja00512a015 ◽

1979 ◽

Vol 101 (18) ◽

pp. 5198-5206 ◽

Cited By ~ 36

Author(s):

Willard R. Wadt ◽

P. Jeffrey Hay

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: III. Ground state Au2 calculations

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0024 ◽

1993 ◽

pp. 136-140

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer ◽

A. D. McLean

Keyword(s):

Ab Initio ◽

Ground State ◽

Relativistic Effects ◽

Effective Core Potentials

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ChemInform Abstract: AB INITIO TREATMENT OF THE STRUCTURES OF SQUARE-PLANAR PT(PH3)2XY SPECIES (X, Y = HYDROGEN, CHLORINE) USING RELATIVISTIC EFFECTIVE CORE POTENTIALS

Chemischer Informationsdienst ◽

10.1002/chin.198215011 ◽

1982 ◽

Vol 13 (15) ◽

Author(s):

J. O. NOELL ◽

P. J. HAY

Keyword(s):

Ab Initio ◽

Square Planar ◽

Effective Core Potentials

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