Erratum: Perfect pairing valence bond generalization of self‐consistent electron pair theory [J. Chem. Phys. 72, 2928 (1980)]

1980 ◽  
Vol 73 (2) ◽  
pp. 1007-1007
Author(s):  
C. E. Dykstra
Keyword(s):  
Electron Pair ◽  
Valence Bond ◽  
Chem Phys ◽  
Self Consistent

An efficient reformulation of the closed‐shell self‐consistent electron pair theory

1984 ◽  
Vol 81 (4) ◽  
pp. 1901-1905 ◽  
Author(s):  
Péter Pulay ◽  
Svein Saebo/ ◽  
Wilfried Meyer
Keyword(s):  
Electron Pair ◽  
Closed Shell ◽  
Self Consistent

scholarly journals Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50496-50507 ◽  
Author(s):  
Chih-Ying Lin ◽  
Kerwin Hui ◽  
Jui-Hui Chung ◽  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

Interpretation of Bond Angles in Some Hydride Molecules

1987 ◽  
Vol 40 (8) ◽  
pp. 1465 ◽  
Author(s):  
S Nordholm
Keyword(s):  
Electron Pair ◽  
Central Atom ◽  
Valence Bond ◽  
Molecular Ions ◽  
Basis Sets ◽  
Bond Angles ◽  
Hartree Fock ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Optimized Geometries

The dependence of the bond angles in the molecules XH2 and YH3 (X = O, S, Se and Y = N, P, As ) and related iso electronic molecular ions upon the mass of the central atom is examined. Calculations of optimized geometries are carried out by using Hartree-Fock theory and double-zeta basis sets. The results are compared with experimental and accurate computational results in order to investigate the applicability of simple valence shell electron pair repulsion and valence bond rules for geometry prediction. Particular attention is given to the valence bond picture of the effect of the size of the central atom.

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