scholarly journals Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr[sub 2] van der Waals dimers

2001 ◽  
Vol 115 (22) ◽  
pp. 10438 ◽  
Author(s):  
M. P. de Lara-Castells ◽  
R. V. Krems ◽  
A. A. Buchachenko ◽  
G. Delgado-Barrio ◽  
P. Villarreal
Keyword(s):  
Electronic Structure ◽  
Van Der Waals ◽  
Electronic Structure Calculations ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Structure Calculations ◽  
Basis Set Extrapolation

scholarly journals Theory and practice of modeling van der Waals interactions in electronic-structure calculations

2019 ◽  
Vol 48 (15) ◽  
pp. 4118-4154 ◽  
Author(s):  
Martin Stöhr ◽  
Troy Van Voorhis ◽  
Alexandre Tkatchenko
Keyword(s):  
Electronic Structure ◽  
Computational Modeling ◽  
State Of The Art ◽  
Van Der Waals ◽  
Electronic Structure Calculations ◽  
Black Box ◽  
Theory And Practice ◽  
Van Der Waals Interactions ◽  
Dispersion Interactions ◽  
Structure Calculations

Opening the black box of van der Waals-inclusive electronic structure calculations: a tutorial-style introduction to van der Waals dispersion interactions, state-of-the-art methods in computational modeling and complementary experimental techniques.

scholarly journals Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

2021 ◽  
Author(s):  
Katarzyna Madajczyk ◽  
Piotr Zuchowski ◽  
Filip Brzęk ◽  
Łukasz Rajchel ◽  
Dariusz Kędziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Basis Set ◽  
Interaction Energies ◽  
Intermolecular Interaction Energy ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

<div>We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.</div>

The basis set superposition error in correlated electronic structure calculations

1986 ◽  
Vol 124 (4) ◽  
pp. 370-375 ◽  
Author(s):  
M. Gutowski ◽  
J.H. Van Lenthe ◽  
J. Verbeek ◽  
F.B. Van Duijneveldt ◽  
G. Chałasinski
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Structure Calculations
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