Symmetry breaking in spin-restricted, open-shell Hartree-Fock wave functions

2009 ◽  
Vol 109 (8) ◽  
pp. 1756-1765 ◽  
Author(s):  
Xiangzhu Li ◽  
Josef Paldus
Keyword(s):  
Symmetry Breaking ◽  
Open Shell ◽  
Wave Functions ◽  
Hartree Fock

On methods for converging open-shell Hartree-Fock wave-functions

1974 ◽  
Vol 28 (3) ◽  
pp. 819-828 ◽  
Author(s):  
M.F. Guest ◽  
V. R. Saunders
Keyword(s):  
Open Shell ◽  
Wave Functions ◽  
Hartree Fock

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

2021 ◽  
Vol 154 (12) ◽  
pp. 124116
Author(s):  
José Aarón Rodríguez-Jiménez ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Short Range ◽  
Open Shell ◽  
Wave Functions ◽  
Energy Correction

Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

1991 ◽  
Vol 182 (3-4) ◽  
pp. 207-215 ◽  
Author(s):  
Jürgen Gauss ◽  
Walter J. Lauderdale ◽  
John F. Stanton ◽  
John D. Watts ◽  
Rodney J. Bartlett
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Hartree Fock ◽  
Reference Functions

The electrostatic calculation of molecular energies - IV. Optimum paired-electron orbitals and the electrostatic method

1956 ◽  
Vol 235 (1201) ◽  
pp. 224-234 ◽  
Keyword(s):  
Simple Procedure ◽  
Wave Functions ◽  
Optimum Form ◽  
Method Of Calculation ◽  
Hartree Fock ◽  
Electron Orbital ◽  
Electrostatic Method ◽  
Valence States ◽  
Paired Electron ◽  
Electrostatic Interpretation

Equations which determine the optimum form of paired-electron orbitals are derived. It is shown that for large nuclear separations these equations become the Hartree-Fock equa­tions for appropriate valence states of the separated atoms. An electrostatic interpretation of chemical bonding is developed using optimum paired-electron orbital functions. For these wave functions this simple procedure yields results identical with those obtained by the conventional method of calculation based on the Hamiltonian integral. Numerical computations by the electrostatic method are also discussed.

Sternheimer Antishielding Functions ß(r) and γ(r) for Rare Earth Atoms

1986 ◽  
Vol 41 (1-2) ◽  
pp. 37-46 ◽  
Author(s):  
K. D. Sen ◽  
P. C. Schmidt ◽  
Alarich Weiss
Keyword(s):  
Rare Earth ◽  
Valence State ◽  
Wave Functions ◽  
Electric Field Gradients ◽  
Hartree Fock ◽  
Field Gradients ◽  
Lanthanide Atoms ◽  
Hf Wave ◽  
Self Consistency ◽  
Consistency Effects

The Sternheimer shielding-antishielding functions ß(r) and γ(r) are reported for all the fourteen lanthanide atoms at the uncoupled Hartree-Fock level of theory. Each atom is considered in two valence state configurations, 4fn 5d0 and 4 fn-1 5d1, and the nonrelativistic HF wave functions have been used. The 5d1 configuration leads to a smaller net antishielding than the 4fn configuration by ~ 6-12% in the series. The electron-electron self consistency effects are found to be less than 5% in the series. The importance of the calculated antishielding functions in the antishielding theory of electric field gradients in noncubic metals is discussed.

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