The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

George A. Petersson; David K. Malick; Michael J. Frisch; Matthew Braunstein

doi:10.1063/1.2212930

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.2212930 ◽

2006 ◽

Vol 125 (4) ◽

pp. 044107 ◽

Cited By ~ 3

Author(s):

George A. Petersson ◽

David K. Malick ◽

Michael J. Frisch ◽

Matthew Braunstein

Keyword(s):

Configuration Interaction ◽

Field Configuration ◽

Basis Set ◽

Excitation Energies ◽

Complete Active Space ◽

Consistent Field ◽

Self Consistent ◽

Complete Basis Set ◽

Self Consistent Field ◽

Complete Basis Set Limit

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The convergence of complete active space self-consistent-field energies to the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.1999630 ◽

2005 ◽

Vol 123 (7) ◽

pp. 074111 ◽

Cited By ~ 18

Author(s):

George A. Petersson ◽

David K. Malick ◽

Michael J. Frisch ◽

Matthew Braunstein

Keyword(s):

Basis Set ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Complete Basis ◽

Self Consistent ◽

Complete Basis Set ◽

Self Consistent Field ◽

Complete Basis Set Limit

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Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-2016-4 ◽

2016 ◽

Vol 135 (12) ◽

Cited By ~ 20

Author(s):

F. N. N. Pansini ◽

A. C. Neto ◽

A. J. C. Varandas

Keyword(s):

Basis Set ◽

Hartree Fock ◽

Consistent Field ◽

Complete Basis ◽

Self Consistent ◽

Complete Basis Set ◽

Self Consistent Field ◽

Complete Basis Set Limit

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Size extensivity correction for complete active space multiconfiguration self-consistent field configuration interaction energies

The Journal of Physical Chemistry ◽

10.1021/j100339a025 ◽

1989 ◽

Vol 93 (2) ◽

pp. 626-627 ◽

Cited By ~ 39

Author(s):

Jack Simons

Keyword(s):

Configuration Interaction ◽

Field Configuration ◽

Interaction Energies ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Size Extensivity ◽

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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Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01190 ◽

2016 ◽

Vol 12 (3) ◽

pp. 1245-1258 ◽

Cited By ~ 103

Author(s):

Giovanni Li Manni ◽

Simon D. Smart ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Field Method ◽

Complete Active Space ◽

Full Configuration Interaction ◽

Metal Porphyrins ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O

The Journal of Chemical Physics ◽

10.1063/1.478821 ◽

1999 ◽

Vol 110 (18) ◽

pp. 9017-9019 ◽

Cited By ~ 24

Author(s):

Simone Aloisio ◽

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.1420748 ◽

2002 ◽

Vol 116 (1) ◽

pp. 42 ◽

Cited By ~ 112

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Embedding Theory ◽

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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Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies

The Journal of Chemical Physics ◽

10.1063/1.3009651 ◽

2008 ◽

Vol 129 (18) ◽

pp. 184116 ◽

Cited By ~ 74

Author(s):

Shijun Zhong ◽

Ericka C. Barnes ◽

George A. Petersson

Keyword(s):

Basis Set ◽

Basis Sets ◽

Consistent Field ◽

Complete Basis ◽

Self Consistent ◽

Complete Basis Set ◽

Self Consistent Field ◽

Uniformly Convergent

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