The employment of relativistic adapted Gaussian basis sets in Douglas–Kroll–Hess scalar calculations with diatomic molecules

2006 ◽  
Vol 331 (1) ◽  
pp. 173-177 ◽  
Author(s):  
Roberto L.A. Haiduke ◽  
Moacyr Comar ◽  
Albérico B.F. da Silva
Keyword(s):  
Diatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets

Contraction of Gaussian basis sets for second-row diatomic molecules

1999 ◽  
Vol 491 (1-3) ◽  
pp. 81-91 ◽  
Author(s):  
J.C Pinheiro ◽  
F.E Jorge ◽  
E.V.R de Castro
Keyword(s):  
Diatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets

Contraction of the well-tempered Gaussian basis sets: The first-row diatomic molecules

1989 ◽  
Vol 10 (6) ◽  
pp. 753-769 ◽  
Author(s):  
T. W. Dingle ◽  
S. Huzinaga ◽  
M. Klobukowski
Keyword(s):  
Diatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets

Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic Molecules

1993 ◽  
Vol 48 (7) ◽  
pp. 834-840
Author(s):  
Wolfhard Koch ◽  
Klaus Neymeyr ◽  
Markus Pernpointner ◽  
Barbara Schaper ◽  
Klaus Strecker
Keyword(s):  
Ground State ◽  
Diatomic Molecules ◽  
Electronic Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Atomic Spin ◽  
Hartree Fock ◽  
Total Energies ◽  
Simplified Procedure ◽  
Electronic Ground

Abstract A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total energies, first ionization potentials, atomic charges, atomic spin densities of diatomic molecules) with those of equivalent standard calculations suggests the applicability of the non-empirical but drastically simplified procedure. SUHF may even approach ab initio quality obtained with simple (STO-3G) contracted Gaussian basis sets.

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