Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems-Reference-Cited by-同舟云学术

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Published:2013-11-19 Issue:12 Volume:9 Page:5296-5304
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Melicherčík Miroslav¹,Pitoňák Michal²³,Kellö Vladimír²,Hobza Pavel⁴⁵,Neogrády Pavel²

Affiliation:

1. Department of Computer Science, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 974 01 Banská Bystrica, Slovakia

2. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská Dolina, 842 15 Bratislava, Slovakia

3. Computing Center of the Slovak Academy of Sciences, Dúbravská cesta č. 9, 845 35 Bratislava, Slovakia

4. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v. v. i., Flemingovo nám. 2, 166 10 Praha 6, Czech Republic

5. Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400692b

Reference21 articles.

1. Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems

2. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

3. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

4. Ab initiostudies of electron correlation effects in heavier closed-shell atoms: Structure of the all-electron correlation energies of Zn2+and Zn

5. On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set;The Journal of Physical Chemistry A;2024-07-27

2. Curing basis set overcompleteness with pivoted Cholesky decompositions;The Journal of Chemical Physics;2019-12-28

3. Platinum, gold, and silver standards of intermolecular interaction energy calculations;The Journal of Chemical Physics;2019-08-21

4. A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules;International Journal of Quantum Chemistry;2019-05-21

5. Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions;International Journal of Quantum Chemistry;2018-02-19