An efficient molecular orbital approach for self-consistent calculations of molecular junctions

2006 ◽  
Vol 125 (19) ◽  
pp. 194106 ◽  
Author(s):  
Hisao Nakamura ◽  
Koichi Yamashita
Keyword(s):  
Molecular Orbital ◽  
Molecular Junctions ◽  
Self Consistent

Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets

1976 ◽  
Vol 64 (12) ◽  
pp. 5142-5151 ◽  
Author(s):  
John B. Collins ◽  
Paul von R. Schleyer ◽  
J. Stephen Binkley ◽  
John A. Pople
Keyword(s):  
Molecular Orbital ◽  
Binding Energies ◽  
Basis Sets ◽  
Self Consistent

scholarly journals The Hydroalumination of Acetylene. A Self Consistent Field Molecular Orbital Study.

1981 ◽  
Vol 35a ◽  
pp. 305-309 ◽  
Author(s):  
Odd Gropen ◽  
Arne Haaland ◽  
Sten Ahrland ◽  
Ingmar Persson ◽  
Kastriot Spahiu
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field
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