A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms

1991 ◽  
Vol 94 (9) ◽  
pp. 6081-6090 ◽  
Author(s):  
G. A. Petersson ◽  
Mohammad A. Al‐Laham
Keyword(s):  
Open Shell ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Total 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>

A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements

1988 ◽  
Vol 89 (4) ◽  
pp. 2193-2218 ◽  
Author(s):  
G. A. Petersson ◽  
Andrew Bennett ◽  
Thomas G. Tensfeldt ◽  
Mohammad A. Al‐Laham ◽  
William A. Shirley ◽  
...  
Keyword(s):  
Closed Shell ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Total Energies

ChemInform Abstract: A Complete Basis Set Model Chemistry. Part 1. The Total Energies of Closed-Shell Atoms and Hydrides of the First-Row Elements

ChemInform ◽  
1988 ◽  
Vol 19 (45) ◽  
Author(s):  
G. A. PETERSSON ◽  
A. BENNETT ◽  
T. G. TENSFELDT ◽  
M. A. AL-LAHAM ◽  
W. A. SHIRLEY ◽  
...  
Keyword(s):  
Closed Shell ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Total Energies

A restricted-open-shell complete-basis-set model chemistry

2006 ◽  
Vol 125 (9) ◽  
pp. 094106 ◽  
Author(s):  
Geoffrey P. F. Wood ◽  
Leo Radom ◽  
George A. Petersson ◽  
Ericka C. Barnes ◽  
Michael J. Frisch ◽  
...  
Keyword(s):  
Open Shell ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set

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 Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Evaluation of integrals appearing in the hylleraasCI method by expanding 1/rij in terms of a complete basis set

1994 ◽  
Vol 52 (S28) ◽  
pp. 39-48 ◽  
Author(s):  
J. E. P�rez ◽  
H. H. Cuenya ◽  
F. S. Ortiz ◽  
R. H. Contreras ◽  
H. Grinberg ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

2011 ◽  
Vol 49 (5) ◽  
pp. 231-236 ◽  
Author(s):  
Teobald Kupka ◽  
Michał Stachów ◽  
Marzena Nieradka ◽  
Jakub Kaminsky ◽  
Tadeusz Pluta ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Nuclear Magnetic
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