Vibrational Spectrum and Thermochemistry of the Formyl (HCO) Radical:  A Variational Study by the Coupled Cluster CCSD(T) Method with Complete Basis Set Extrapolation

2004 ◽  
Vol 108 (25) ◽  
pp. 5431-5437 ◽  
Author(s):  
Aleksandr V. Marenich ◽  
James E. Boggs
Keyword(s):  
Vibrational Spectrum ◽  
Basis Set ◽  
Coupled Cluster ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Variational Study ◽  
Basis Set Extrapolation

Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?

2021 ◽  
Vol 23 (14) ◽  
pp. 8717-8730 ◽  
Author(s):  
A. J. C. Varandas
Keyword(s):  
Basis Set ◽  
Coupled Cluster ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Explicitly Correlated ◽  
Test Sets ◽  
Basis Set Extrapolation

We assess benchmark correlation energies for 130 systems in test sets A24 and TS-106 both with the canonical CCSD(T) and explicitly correlated CCSD(T)-F12 methods.

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>

Accurate Complete Basis Set Extrapolation of Direct Random Phase Correlation Energies

2015 ◽  
Vol 11 (8) ◽  
pp. 3961-3967 ◽  
Author(s):  
Pál D. Mezei ◽  
Gábor I. Csonka ◽  
Adrienn Ruzsinszky
Keyword(s):  
Random Phase ◽  
Phase Correlation ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

scholarly journals Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

2017 ◽  
Vol 146 (21) ◽  
pp. 211102 ◽  
Author(s):  
Anant Dixit ◽  
Julien Claudot ◽  
Sébastien Lebègue ◽  
Dario Rocca
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

2011 ◽  
Vol 7 (4) ◽  
pp. 988-997 ◽  
Author(s):  
Gábor I. Csonka ◽  
Jakub Kaminsky
Keyword(s):  
Conformational Energy ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

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
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