Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions-Reference-Cited by-同舟云学术

Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

Published:2018-02-19 Issue:14 Volume:118 Page:e25580
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Melicherčík Miroslav¹,Suchá Denisa²,Neogrády Pavel²,Pitoňák Michal²³^ORCID

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, Ilkovičova 6; 842 15 Bratislava, Slovakia

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

Funder

Slovak Research and Development Agency

Slovak Grant Agency VEGA

Computing Centre of the Slovak Academy of Sciences and the High Performance Computing Center of the Matej Bel University in Banská Bystrica

ERDF

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/qua.25580/fullpdf

Reference25 articles.

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

2. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

3. Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

4. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

5. Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

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