Basis set effects on the intermolecular interaction energies of methane dimers obtained by the Moeller-Plesset perturbation theory calculation

1991 ◽  
Vol 95 (6) ◽  
pp. 2272-2278 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Kazutoshi Tanabe
Keyword(s):  
Perturbation Theory ◽  
Intermolecular Interaction ◽  
Basis Set ◽  
Interaction Energies ◽  
Theory Calculation ◽  
Plesset Perturbation Theory

Complete basis set limits of local second-order Møller–Plesset perturbation theory

2013 ◽  
Vol 111 (9-11) ◽  
pp. 1178-1189
Author(s):  
Kameron R. Jorgensen ◽  
Vinay V. Ramasesh ◽  
Sonja Hannibal ◽  
Nathan J. DeYonker ◽  
Angela K. Wilson
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory

2008 ◽  
Vol 29 (8) ◽  
pp. 1344-1352 ◽  
Author(s):  
József Csontos ◽  
Nicholas Y. Palermo ◽  
Richard F. Murphy ◽  
Sándor Lovas
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Interaction Energies ◽  
Polar Interaction ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Perturbation theory calculations of intermolecular interaction energies

1991 ◽  
Vol 40 (S18) ◽  
pp. 23-36 ◽  
Author(s):  
Krzysztof Szalewicz ◽  
Bogumi? Jeziorski ◽  
Stanis?Aw Rybak
Keyword(s):  
Perturbation Theory ◽  
Intermolecular Interaction ◽  
Interaction Energies

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>

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