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

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

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

2007 ◽  
Vol 84 (7) ◽  
pp. 1225 ◽  
Author(s):  
Karl N. Kirschner ◽  
Jennifer B. Sorensen ◽  
J. Phillip Bowen
Keyword(s):  
Basis Set ◽  
First Principle ◽  
Interaction Energies ◽  
Basis Set Superposition Error

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

Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals

1994 ◽  
Vol 100 (9) ◽  
pp. 6620-6627 ◽  
Author(s):  
Keld L. Bak ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Kenneth Ruud ◽  
Hans Jo/rgen Aa. Jensen
Keyword(s):  
Basis Set ◽  
Set Convergence ◽  
Atomic Orbitals ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

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

scholarly journals Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

2016 ◽  
Vol 145 (10) ◽  
pp. 104101 ◽  
Author(s):  
Peter R. Spackman ◽  
Dylan Jayatilaka ◽  
Amir Karton
Keyword(s):  
Molecular Structures ◽  
Basis Set ◽  
Set Convergence ◽  
Equilibrium Geometries
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