scholarly journals HARTREE-FOCK-ROOTHAAN WAVEFUNCTIONS FOR DIATOMIC MOLECULES IN A SAME BASIS SET (Ⅱ)——H2 AND FIRST-ROW HOMONUCLEAR SYSTEMS A2, A2~±AND A2

1985 ◽  
Vol 34 (4) ◽  
pp. 558
Author(s):  
WU JI-AN
Keyword(s):  
Diatomic Molecules ◽  
Basis Set ◽  
Hartree Fock

scholarly journals An analysis of SCF and geometry convergence for diatomic molecules

2011 ◽  
Vol 9 (4) ◽  
pp. 567-571 ◽  
Author(s):  
Cory Pye
Keyword(s):  
Diatomic Molecules ◽  
Basis Set ◽  
Convergence Behavior ◽  
Hartree Fock ◽  
Convergence Study

AbstractA geometry and SCF convergence study of Hartree-Fock calculations using the 6-31G* basis set is carried out on the set of all possible diatomic molecules formed from atoms with Z≤36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated.

Topological analysis of electron momentum densities and the bond directional principle: the first-row hydrides, AH, and homonuclear diatomic molecules, A2

1996 ◽  
Vol 74 (6) ◽  
pp. 1187-1191 ◽  
Author(s):  
Jiahu Wang ◽  
B. James Clark ◽  
Hartmut Schmider ◽  
Vedene H. Smith
Keyword(s):  
Diatomic Molecules ◽  
Topological Analysis ◽  
Momentum Density ◽  
Wave Functions ◽  
Basis Set ◽  
Electron Momentum ◽  
Hartree Fock ◽  
Topological Features ◽  
Homonuclear Diatomic Molecules ◽  
Slater Basis

Topological analysis of electron momentum densities of the first-row hydrides and homonuclear diatomic molecules has been carried out. The densities and their curvatures were calculated from wave functions of near Hartree–Fock quality using a Slater basis. The bond directional principle has been discussed through the topological properties of electron momentum densities. Basis set effects on the topological features have also been addressed. Key words: electron momentum density, the bond directional principle, topological analysis, first-row hydrides, homonuclear diatomic molecules.

scholarly journals Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

2007 ◽  
Vol 18 (7) ◽  
pp. 1448-1451 ◽  
Author(s):  
Paulo S. Sagrillo ◽  
Francisco E. Jorge ◽  
Pedro L. Barbieri ◽  
Paulo A. Fantin
Keyword(s):  
Diatomic Molecules ◽  
Basis Set ◽  
Set Convergence ◽  
Hartree Fock
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