Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes-Reference-Cited by-同舟云学术

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Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

Published:2014 Issue:36 Volume:16 Page:19115-19121
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Demovičová Lucia¹²³⁴,Hobza Pavel⁵⁶⁷⁸⁹,Řezáč Jan⁵⁶⁷

Affiliation:

1. Institute of Chemistry

2. Center for Glycomics

3. Slovak Academy of Sciences

4. 845 38 Bratislava, Slovak Republic

5. Institute of Organic Chemistry and Biochemistry

6. Academy of Sciences of the Czech Republic

7. 166 10 Prague 6, Czech Republic

8. Regional Center of Advanced Technologies and Materials

9. Department of Physical Chemistry

Abstract

Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes.

Funder

Czech Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP02617A

Reference30 articles.

1. Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

2. The full CCSDT model for molecular electronic structure

3. A fifth-order perturbation comparison of electron correlation theories

4. Towards a full CCSDT model for electron correlation

5. A coupled cluster approach with triple excitations

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1. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts;The Journal of Chemical Physics;2021-11-14

2. On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexes;Molecular Physics;2021-07-21

3. Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials;Annual Review of Physical Chemistry;2021-04-20

4. Prototypical π–π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods;The Journal of Chemical Physics;2021-03-28

5. Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes;Journal of Chemical Theory and Computation;2018-05-15

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