Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics-Reference-Cited by-同舟云学术

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Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics

Published:2021-09-13 Issue:37 Volume:125 Page:8324-8336
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Saitow Masaaki¹^ORCID,Hori Keisuke²,Yoshikawa Ayaka²,Shimizu Ryosuke Y.¹,Yokogawa Daisuke³,Yanai Takeshi¹⁴

Affiliation:

1. Department of Chemistry, Graduate School of Science, Nagoya University, Furocho, Chikusa Ward, Nagoya, Aichi 464-8601, Japan

2. Department of Chemistry, Nagoya University, Furocho, Chikusa Ward, Nagoya, Aichi 464-8601, Japan

3. Department of Arts and Sciences, The University of Tokyo, Komaba, Meguro-Ward, Tokyo 153-8902, Japan

4. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furocho, Chikusa Ward, Nagoya, Aichi 464-8601, Japan

Funder

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c05944

Reference107 articles.

1. Quantum Mechanical Continuum Solvation Models

2. Perspective: Polarizable continuum models for quantum-mechanical descriptions

3. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

4. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

5. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model

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