Limitations of restricted open-shell self-consistent field calculations applied to molecules with multiple bonds. Electronic structure and geometry of the ground state of cyanocarbene

J. F. Harrison; A. Dendramis; G. E. Leroi

doi:10.1021/ja00482a005

Limitations of restricted open-shell self-consistent field calculations applied to molecules with multiple bonds. Electronic structure and geometry of the ground state of cyanocarbene

Journal of the American Chemical Society ◽

10.1021/ja00482a005 ◽

1978 ◽

Vol 100 (14) ◽

pp. 4352-4356 ◽

Cited By ~ 18

Author(s):

J. F. Harrison ◽

A. Dendramis ◽

G. E. Leroi

Keyword(s):

Electronic Structure ◽

Ground State ◽

Open Shell ◽

Multiple Bonds ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

ChemInform Abstract: LIMITATIONS OF RESTRICTED OPEN-SHELL SELF-CONSISTENT FIELD CALCULATIONS APPLIED TO MOLECULES WITH MULTIPLE BONDS. ELECTRONIC STRUCTURE AND GEOMETRY OF THE GROUND STATE OF CYANOCARBENE

Chemischer Informationsdienst ◽

10.1002/chin.197842065 ◽

1978 ◽

Vol 9 (42) ◽

Author(s):

J. F. HARRISON ◽

A. DENDRAMIS ◽

G. E. LEROI

Keyword(s):

Electronic Structure ◽

Ground State ◽

Open Shell ◽

Multiple Bonds ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Ground-state electronic structure and the nature of excited states of oxotetrahalo complexes of chromium(V) and molybdenum(V): a self-consistent field multiple scattering X.alpha. study

Inorganic Chemistry ◽

10.1021/ic50210a002 ◽

1980 ◽

Vol 19 (8) ◽

pp. 2206-2209 ◽

Cited By ~ 17

Author(s):

Jacques Weber ◽

C. David Garner

Keyword(s):

Electronic Structure ◽

Multiple Scattering ◽

Excited States ◽

Ground State ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

ChemInform Abstract: GROUND-STATE ELECTRONIC STRUCTURE AND THE NATURE OF EXCITED STATES OF OXOTETRAHALO COMPLEXES OF CHROMIUM(V) AND MOLYBDENUM(V): A SELF-CONSISTENT FIELD MULTIPLE SCATTERING Xα STUDY

Chemischer Informationsdienst ◽

10.1002/chin.198044004 ◽

1980 ◽

Vol 11 (44) ◽

Author(s):

J. WEBER ◽

C. D. GARNER

Keyword(s):

Electronic Structure ◽

Multiple Scattering ◽

Excited States ◽

Ground State ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Adaptive Regularized Self-Consistent Field Iteration with Exact Hessian for Electronic Structure Calculation

SIAM Journal on Scientific Computing ◽

10.1137/120894385 ◽

2013 ◽

Vol 35 (3) ◽

pp. A1299-A1324 ◽

Cited By ~ 13

Author(s):

Zaiwen Wen ◽

Andre Milzarek ◽

Michael Ulbrich ◽

Hongchao Zhang

Keyword(s):

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Variational calculation with general density functional to solve the electronic Schrödinger equation directly for ground state: a recipe for self-consistent field solution

Journal of Theoretical and Applied Physics ◽

10.1186/2251-7235-7-61 ◽

2013 ◽

Vol 7 (1) ◽

pp. 61 ◽

Cited By ~ 1

Author(s):

Sandor Kristyan

Keyword(s):

Schrödinger Equation ◽

Ground State ◽

Schrodinger Equation ◽

Density Functional ◽

Variational Calculation ◽

Field Solution ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride

Molecular Physics ◽

10.1080/00268977400100841 ◽

1974 ◽

Vol 27 (4) ◽

pp. 917-921 ◽

Cited By ~ 11

Author(s):

M. Krauss ◽

D. Neumann

Keyword(s):

Electronic Structure ◽

Hydrogen Fluoride ◽

Dissociation Energy ◽

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Study of the ground state of the lithium hydride molecule by the method of multiconfiguration self-consistent field theory

Theoretical and Experimental Chemistry ◽

10.1007/bf00526884 ◽

1976 ◽

Vol 10 (6) ◽

pp. 608-615

Author(s):

V. A. Kuprievich ◽

O. V. Shramko ◽

V. E. Klimenko

Keyword(s):

Field Theory ◽

Ground State ◽

Lithium Hydride ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Hydride Molecule ◽

Self Consistent Field Theory

Spin-restricted open-shell self-consistent-field theory

Chemical Physics Letters ◽

10.1016/0009-2614(73)80309-4 ◽

1973 ◽

Vol 21 (3) ◽

pp. 565-567 ◽

Cited By ~ 118

Author(s):

Ernest R. Davidson

Keyword(s):

Field Theory ◽

Open Shell ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

ChemInform Abstract: THE ELECTRONIC STRUCTURE AND THE NATURE OF CHEMICAL BOND OF CRYSTALLINE LITHIUM SILICIDE (LI12SI7). A SEMIEMPIRICAL CRYSTAL ORBITAL (CO) APPROACH BASED ON THE SELF-CONSISTENT-FIELD (SCF) APPROXIMATION IN THE HARTREE-FOCK (HF) SCHEME A

Chemischer Informationsdienst ◽

10.1002/chin.198534004 ◽

1985 ◽

Vol 16 (34) ◽

Author(s):

M. C. BOEHM ◽

R. RAMIREZ ◽

R. NESPER ◽

H. G. VON SCHNERING

Keyword(s):

Electronic Structure ◽

Chemical Bond ◽

The Self ◽

Hartree Fock ◽

Consistent Field ◽

Crystal Orbital ◽

Self Consistent ◽

Self Consistent Field ◽

Nature Of Chemical Bond

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

The Journal of Chemical Physics ◽

10.1063/1.2715568 ◽

2007 ◽

Vol 126 (15) ◽

pp. 154108 ◽

Cited By ~ 78

Author(s):

Sonia Coriani ◽

Stinne Høst ◽

Branislav Jansík ◽

Lea Thøgersen ◽

Jeppe Olsen ◽

...

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Linear Scaling ◽

Molecular Response ◽

Response Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field