Ab initio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

F. Illas; M. Bachs; J. Rubio; J. M. Ricart

doi:10.1063/1.457548

Ab initio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

The Journal of Chemical Physics ◽

10.1063/1.457548 ◽

1989 ◽

Vol 91 (9) ◽

pp. 5466-5475 ◽

Cited By ~ 29

Author(s):

F. Illas ◽

M. Bachs ◽

J. Rubio ◽

J. M. Ricart

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Oxygen Chemisorption ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Ab initio self-consistent field and configuration interaction study of beryllium borohydride

Journal of the American Chemical Society ◽

10.1021/ja00803a011 ◽

1973 ◽

Vol 95 (22) ◽

pp. 7244-7250 ◽

Cited By ~ 17

Author(s):

Dennis S. Marynick ◽

William N. Lipscomb

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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ChemInform Abstract: AB INITIO SELF-CONSISTENT FIELD AND CONFIGURATION INTERACTION STUDY OF BERYLLIUM BOROHYDRIDE

Chemischer Informationsdienst ◽

10.1002/chin.197402001 ◽

1974 ◽

Vol 5 (2) ◽

pp. no-no

Author(s):

DENNIS S. MARYNICK ◽

WILLIAM N. LIPSCOMB

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complete-active-space self-consistent-field and contracted configuration-interaction study of the electron correlation in Ne,F−,Ne+, and F

Physical Review A ◽

10.1103/physreva.26.1192 ◽

1982 ◽

Vol 26 (3) ◽

pp. 1192-1199 ◽

Cited By ~ 15

Author(s):

Björn O. Roos ◽

Andrzej J. Sadlej ◽

Per E. M. Siegbahn

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Ionisation of cyano derivatives: a Penning ionisation electron spectroscopy and theoretical self-consistent field/configuration interaction study

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/19/10/018 ◽

1986 ◽

Vol 19 (10) ◽

pp. 1497-1505 ◽

Cited By ~ 8

Author(s):

J Perreau ◽

C Reynaud ◽

G Lecayon ◽

Y Ellinger

Keyword(s):

Configuration Interaction ◽

Electron Spectroscopy ◽

Field Configuration ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Multiconfigurational self‐consistent field–multireference configuration interaction study of the spectroscopy of CuI including spin–orbit couplings

The Journal of Chemical Physics ◽

10.1063/1.459399 ◽

1990 ◽

Vol 93 (10) ◽

pp. 7277-7283 ◽

Cited By ~ 23

Author(s):

A. Ramírez Solís ◽

J. P. Daudey ◽

C. Teichteil

Keyword(s):

Configuration Interaction ◽

Spin Orbit ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Ground and low‐lying states of FeH+ as derived from ab initio self‐consistent field and configuration interaction calculations

The Journal of Chemical Physics ◽

10.1063/1.456309 ◽

1989 ◽

Vol 90 (11) ◽

pp. 6436-6442 ◽

Cited By ~ 14

Author(s):

M. Sodupe ◽

J. M. Lluch ◽

A. Oliva ◽

F. Illas ◽

J. Rubio

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Selectivity of the α and β bond fissions for bromoacetyl chloride upon n→π* excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study

The Journal of Chemical Physics ◽

10.1063/1.1515318 ◽

2002 ◽

Vol 117 (19) ◽

pp. 8745-8753 ◽

Cited By ~ 11

Author(s):

Wan-Jian Ding ◽

Wei-Hai Fang ◽

Ruo-Zhuang Liu ◽

De-Cai Fang

Keyword(s):

Configuration Interaction ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Analysis of qualitative theories for electrocyclic transformations based on the results of ab initio self-consistent-field and configuration-interaction calculations

Journal of the American Chemical Society ◽

10.1021/ja00749a004 ◽

1971 ◽

Vol 93 (20) ◽

pp. 5005-5013 ◽

Cited By ~ 17

Author(s):

Robert J. Buenker ◽

Sigrid D. Peyerimhoff ◽

Kang Hsu

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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A restricted active space self‐consistent field and multireference configuration interaction study of the lifetime of the A 3Π state of SO

The Journal of Chemical Physics ◽

10.1063/1.462487 ◽

1992 ◽

Vol 96 (1) ◽

pp. 504-512 ◽

Cited By ~ 13

Author(s):

Markus P. Fülscher ◽

Michal Jaszunski ◽

Björn O. Roos ◽

Wolfgang P. Kraemer

Keyword(s):

Configuration Interaction ◽

Interaction Study ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl

The Journal of Chemical Physics ◽

10.1063/1.1336542 ◽

2001 ◽

Vol 114 (5) ◽

pp. 2192-2196 ◽

Cited By ~ 6

Author(s):

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Potential Energy ◽

Excited States ◽

Configuration Interaction ◽

Reference Configuration ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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