Basis set extrapolation in pair natural orbital theories

2020 ◽  
Vol 153 (17) ◽  
pp. 174112
Author(s):  
Kesha Sorathia ◽  
David P. Tew
Keyword(s):  
Basis Set ◽  
Natural Orbital ◽  
Basis Set Extrapolation

scholarly journals Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies

2021 ◽  
pp. e1963495
Author(s):  
Péter R. Nagy ◽  
László Gyevi-Nagy ◽  
Mihály Kállay
Keyword(s):  
Basis Set ◽  
Natural Orbital

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>

scholarly journals Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

2020 ◽  
Author(s):  
Daniel Quattrociocchi ◽  
Antonio de Oliveira ◽  
Jos Walkimar Mesquita Carneiro ◽  
Carlos Murilo Rocha ◽  
Antonio Varandas
Keyword(s):  
Dft Calculations ◽  
Molecular Orbital ◽  
Solvent Effects ◽  
Co2 Sequestration ◽  
Basis Set ◽  
Basis Set Extrapolation
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