Basis set quality vs size. Approximate Gaussian‐type orbital (GTO) wave functions for first row transition metal atoms

Knut Faegri; Hans Josef Speis

doi:10.1063/1.452352

Basis set quality vs size. Approximate Gaussian‐type orbital (GTO) wave functions for first row transition metal atoms

The Journal of Chemical Physics ◽

10.1063/1.452352 ◽

1987 ◽

Vol 86 (12) ◽

pp. 7035-7040 ◽

Cited By ~ 14

Author(s):

Knut Faegri ◽

Hans Josef Speis

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Basis Set ◽

Gaussian Type ◽

Type Orbital ◽

Metal Atoms ◽

Transition Metal Atoms

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A systematic preparation of new contracted Gaussian- type orbital sets. VII.MINI-3,MINI-4,MIDI-3, andMIDI-4 sets for transition metal atoms

Journal of Computational Chemistry ◽

10.1002/jcc.540020310 ◽

1981 ◽

Vol 2 (3) ◽

pp. 278-286 ◽

Cited By ~ 54

Author(s):

Hiroshi Tatewaki ◽

Yoshiko Sakai ◽

Sigeru Huzinaga

Keyword(s):

Transition Metal ◽

Gaussian Type ◽

Type Orbital ◽

Metal Atoms ◽

Transition Metal Atoms

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Basis set quality versus size II. Approximate GTO wave functions for second row transition metal atoms

Journal of Computational Chemistry ◽

10.1002/jcc.540100407 ◽

1989 ◽

Vol 10 (4) ◽

pp. 495-502 ◽

Cited By ~ 46

Author(s):

Knut Faegri ◽

Gil Biran

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Basis Set ◽

Metal Atoms ◽

Transition Metal Atoms

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Limited-Basis-Set Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

Physical Review ◽

10.1103/physrev.165.123 ◽

1968 ◽

Vol 165 (1) ◽

pp. 123-126 ◽

Cited By ~ 11

Author(s):

A. M. KARO ◽

F. MCMURPHY ◽

R. K. NESBET

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Basis Set ◽

Consistent Field ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Self Consistent ◽

Self Consistent Field ◽

Limited Basis ◽

Field Wave

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A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

The Journal of Chemical Physics ◽

10.1063/1.438240 ◽

1979 ◽

Vol 71 (11) ◽

pp. 4339-4348 ◽

Cited By ~ 236

Author(s):

Hiroshi Tatewaki ◽

Sigeru Huzinaga

Keyword(s):

Transition Metal ◽

Gaussian Type ◽

Type Orbital ◽

Metal Atoms ◽

Transition Metal Atoms

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Analytic SCF wave functions for transition-metal atoms

Chemical Physics Letters ◽

10.1016/0009-2614(70)85173-9 ◽

1970 ◽

Vol 6 (5) ◽

pp. 393-394 ◽

Cited By ~ 4

Author(s):

S. Huzinaga

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Metal Atoms ◽

Transition Metal Atoms

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Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

Physical Review A ◽

10.1103/physreva.6.2061 ◽

1972 ◽

Vol 6 (6) ◽

pp. 2061-2063 ◽

Cited By ~ 1

Author(s):

S. Huzinaga ◽

P. Palting ◽

H. I. Flower

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Consistent Field ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

The Journal of Chemical Physics ◽

10.1063/5.0072296 ◽

2021 ◽

Author(s):

Yuan Yao ◽

Emmanuel Giner ◽

Tyler Axel Anderson ◽

Julien Toulouse ◽

Cyrus J. Umrigar

Keyword(s):

Transition Metal ◽

Configuration Interaction ◽

Basis Set ◽

Metal Atoms ◽

Transition Metal Atoms

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Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

The Journal of Chemical Physics ◽

10.1063/1.2335444 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074110 ◽

Cited By ~ 159

Author(s):

Nikolai B. Balabanov ◽

Kirk A. Peterson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Ionization Potentials ◽

Basis Set ◽

Coupled Cluster ◽

Electron Affinities ◽

Excitation Energies ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Multireference Methods

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[ As 3 M ( As 3 Pb 3 )] 3‐ (M= Nb, Ta): Ternary Heterometallic Clusters with Early Transition Metal Atoms and Aromatic [Pb 3 ] 2‐

Chinese Journal of Chemistry ◽

10.1002/cjoc.202100161 ◽

2021 ◽

Author(s):

Cong‐Cong Shu ◽

Lei Qiao ◽

Alvaro Muñoz‐Castro ◽

Zhong‐Ming Sun

Keyword(s):

Transition Metal ◽

Heterometallic Clusters ◽

Early Transition Metal ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Early Transition

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Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.

Chemistry - A European Journal ◽

10.1002/chem.202004660 ◽

2020 ◽

Author(s):

Xavier Deraet ◽

Jan Turek ◽

Mercedes Alonso ◽

Frederik Tielens ◽

Stefaan Cottenier ◽

...

Keyword(s):

Transition Metal ◽

Amorphous Silica ◽

Silica Surface ◽

Conceptual Dft ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Single Transition

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