Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

1984 ◽  
Vol 80 (7) ◽  
pp. 3265-3269 ◽  
Author(s):  
Michael J. Frisch ◽  
John A. Pople ◽  
J. Stephen Binkley
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
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

Universal Gaussian basis functions in relativistic quantum chemistry: atomic Dirac–Fock–Coulomb and Dirac–Fock–Breit calculations

1992 ◽  
Vol 70 (6) ◽  
pp. 1822-1826 ◽  
Author(s):  
G. L. Malli ◽  
A. B. F. Da Silva ◽  
Yasuyuki Ishikawa
Keyword(s):  
Relativistic Quantum ◽  
Basis Set ◽  
Basis Sets ◽  
Interaction Energies ◽  
Gaussian Basis Sets ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gaussian Basis Set ◽  
Good Agreement

Matrix Dirac–Fock–Coulomb and Dirac–Fock–Breit self-consistent field calculations are performed for a number of neutral atoms. He (Z = 2) through Xe (Z = 54), using the universal Gaussian basis set (18s, 12p, 11d) reported recently by Da Silva etal. The total Dirac–Fock–Coulomb, the Dirac–Fock–Breit, and the Breit interaction energies calculated with this universal Gaussian basis set are in good agreement with the corresponding values obtained by using an extensive well-tempered Gaussian basis set for the He through Ca (Z = 20) atoms. Although this universal Gaussian basis set is inadequate for the calculation of total Dirac–Fock–Coulomb and Dirac–Fock–Breit energies for the Kr, Sr, and Xe atoms, the Breit interaction energies calculated with this basis for these three atoms are in very good agreement with the corresponding Breit interaction energies obtained by using the extensive well-tempered Gaussian basis sets. Work is in progress to generate a more extensive and energetically better universal Gaussian basis set for He through Xe for its use in non-relativistic Hartree–Fock as well as Dirac–Fock self-consistent field calculations on polyatomics involving heavy atoms.

ChemInform Abstract: SELF-CONSISTENT MOLECULAR-ORBITAL METHODS. 22. SMALL SPLIT-VALENCE BASIS SETS S FOR SECOND-ROW ELEMENTS

1982 ◽  
Vol 13 (34) ◽  
Author(s):  
M. S. GORDON ◽  
J. S. BINKLEY ◽  
J. A. POPLE ◽  
W. J. PIETRO ◽  
W. J. HEHRE
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

1982 ◽  
Vol 104 (10) ◽  
pp. 2797-2803 ◽  
Author(s):  
Mark S. Gordon ◽  
J. Stephen Binkley ◽  
John A. Pople ◽  
William J. Pietro ◽  
Warren J. Hehre
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

Self‐Consistent Molecular‐Orbital Methods. III. Comparison of Gaussian Expansion and PDDO Methods Using Minimal STO Basis Sets

1969 ◽  
Vol 51 (9) ◽  
pp. 3927-3932 ◽  
Author(s):  
Marshall D. Newton ◽  
W. A. Lathan ◽  
W. J. Hehre ◽  
J. A. Pople
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Self Consistent
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