Quadratic response functions for a multiconfigurational self‐consistent field wave function

The Journal of Chemical Physics ◽

10.1063/1.463245 ◽

1992 ◽

Vol 97 (2) ◽

pp. 1174-1190 ◽

Author(s):

Hinne Hettema ◽

Hans Jo/rgen Aa. Jensen ◽

Poul Jo/rgensen ◽

Jeppe Olsen

Keyword(s):

Wave Function ◽

Response Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Quadratic Response ◽

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Ab initio calculation of the barrier to internal rotation in propylene using a Guassian basis self-consistent field wave function

Journal of the American Chemical Society ◽

10.1021/ja01033a001 ◽

1969 ◽

Vol 91 (5) ◽

pp. 1045-1052 ◽

Author(s):

Mark L. Unland ◽

John R. Van Wazer ◽

John H. Letcher

Keyword(s):

Wave Function ◽

Ab Initio ◽

Internal Rotation ◽

Ab Initio Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Hexaborane(10). Self-consistent field wave function, localized orbitals, and relations to chemical properties

Inorganic Chemistry ◽

10.1021/ic50095a032 ◽

1971 ◽

Vol 10 (1) ◽

pp. 171-181 ◽

Author(s):

William N. Lipscomb ◽

Irving R. Epstein ◽

John A. Tossell ◽

Eugene Switkes ◽

Richard Morton Stevens

Keyword(s):

Wave Function ◽

Chemical Properties ◽

Localized Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Self-consistent field wave function and localized orbitals for 2,4-dicarbaheptoborane(7). Fractional three-center bond

Journal of the American Chemical Society ◽

10.1021/ja00780a009 ◽

1972 ◽

Vol 94 (25) ◽

pp. 8692-8699 ◽

Author(s):

Dennis S. Marynick ◽

William N. Lipscomb

Keyword(s):

Wave Function ◽

Localized Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Application of the saddle-point variational method to self-consistent-field wave functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560240844 ◽

2009 ◽

Vol 24 (S17) ◽

pp. 401-405

Author(s):

William L. Luken ◽

Joseph M. Leonard ◽

John C. Culberson

Keyword(s):

Variational Method ◽

Saddle Point ◽

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Localised molecular orbitals in self-consistent field wave functions. Part X. The nature of electronegativity

Journal of the Chemical Society A Inorganic Physical Theoretical ◽

10.1039/j19660000656 ◽

1966 ◽

pp. 656 ◽

Author(s):

David Peters

Keyword(s):

Molecular Orbitals ◽

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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373. Localised molecular orbitals in the self-consistent field wave functions of linear molecules. Part II. Atomic charges and dipole moments

Journal of the Chemical Society (Resumed) ◽

10.1039/jr9630002015 ◽

1963 ◽

pp. 2015 ◽

Author(s):

David Peters

Keyword(s):

Dipole Moments ◽

Molecular Orbitals ◽

Wave Functions ◽

The Self ◽

Atomic Charges ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Linear Molecules ◽

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Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00382 ◽

2016 ◽

Vol 12 (7) ◽

pp. 3208-3213 ◽

Author(s):

Dongxia Ma ◽

Giovanni Li Manni ◽

Jeppe Olsen ◽

Laura Gagliardi

Keyword(s):

Perturbation Theory ◽

Wave Functions ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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ChemInform Abstract: SELF-CONSISTENT FIELD WAVE FUNCTIONS OF BORON HYDRIDES AND IONS, B8H12, B9H15, B6H6(2-), B10H10(2-), AND B10H14(2-)

Chemischer Informationsdienst ◽

10.1002/chin.197415004 ◽

1974 ◽

Vol 5 (15) ◽

pp. no-no

Author(s):

JOHN H. JUN. HALL ◽

DENNIS S. MARYNICK ◽

WILLIAM N. LIPSCOMB

Keyword(s):

Wave Functions ◽

Boron Hydrides ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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ChemInform Abstract: ANALYTIC ENERGY SECOND DERIVATIVES FOR TWO-CONFIGURATION SELF-CONSISTENT-FIELD WAVE FUNCTIONS. APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL

Chemischer Informationsdienst ◽

10.1002/chin.198414054 ◽

1984 ◽

Vol 15 (14) ◽

Author(s):

Y. YAMAGUCHI ◽

Y. OSAMURA ◽

H. F. III SCHAEFER

Keyword(s):

Wave Functions ◽

Consistent Field ◽

Second Derivatives ◽

Self Consistent ◽

Self Consistent Field ◽

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Linear response calculations for large scale multiconfiguration self‐consistent field wave functions

The Journal of Chemical Physics ◽

10.1063/1.454885 ◽

1988 ◽

Vol 89 (6) ◽

pp. 3654-3661 ◽

Author(s):

Poul Jo/rgensen ◽

Hans Jo/rgen Aagaard Jensen ◽

Jeppe Olsen

Keyword(s):

Linear Response ◽

Large Scale ◽

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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