scholarly journals Basis set consistent revision of the S22 test set of noncovalent interaction energies

2010 ◽  
Vol 132 (14) ◽  
pp. 144104 ◽  
Author(s):  
Tait Takatani ◽  
Edward G. Hohenstein ◽  
Massimo Malagoli ◽  
Michael S. Marshall ◽  
C. David Sherrill
Keyword(s):  
Noncovalent Interaction ◽  
Basis Set ◽  
Interaction Energies ◽  
Test Set

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

2014 ◽  
Vol 10 (8) ◽  
pp. 3140-3150 ◽  
Author(s):  
Daniel G. A. Smith ◽  
Piotr Jankowski ◽  
Michał Slawik ◽  
Henryk A. Witek ◽  
Konrad Patkowski
Keyword(s):  
Noncovalent Interaction ◽  
Basis Set ◽  
Interaction Energies ◽  
Set Convergence

Monomer basis-set truncation effects in calculations of interaction energies: A model study

2004 ◽  
Vol 120 (17) ◽  
pp. 7837-7848 ◽  
Author(s):  
Anna Kaczmarek ◽  
Andrzej J. Sadlej ◽  
Jerzy Leszczynski
Keyword(s):  
Basis Set ◽  
Interaction Energies ◽  
Model Study

First-order interaction energies and the basis set truncation effects

2006 ◽  
Vol 104 (3) ◽  
pp. 395-407 ◽  
Author(s):  
Anna Kaczmarek ◽  
Andrzej J. Sadlej ◽  
Jerzy Leszczynski
Keyword(s):  
Basis Set ◽  
Interaction Energies ◽  
Order Interaction ◽  
First Order

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.

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