Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces-Reference-Cited by-同舟云学术

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Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces

Published:2014-12-15 Issue:12 Volume:87 Page:1315-1334
ISSN:0009-2673
Container-title:Bulletin of the Chemical Society of Japan
language:en
Short-container-title:BCSJ

Author:

Maeda Satoshi¹,Taketsugu Tetsuya¹,Morokuma Keiji²³,Ohno Koichi⁴⁵

Affiliation:

1. Department of Chemistry, Faculty of Science, Hokkaido University

2. Fukui Institute for Fundamental Chemistry, Kyoto University

3. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University

4. Graduate School of Science, Tohoku University

5. Institute for Quantum Chemical Exploration

Publisher

The Chemical Society of Japan

Subject

General Chemistry

Link

http://www.journal.csj.jp/doi/pdf/10.1246/bcsj.20140189

Reference213 articles.

1. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

2. Geometry optimization

3. Formulation of the reaction coordinate

4. Optimization of equilibrium geometries and transition structures

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