Constraint structure optimization to a specific minimum using ionization energy-Reference-Cited by-同舟云学术

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Constraint structure optimization to a specific minimum using ionization energy

Published:2018-11-10 Issue:2 Volume:40 Page:507-514
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Harada Iori¹,Nakayama Akira¹^ORCID,Hasegawa Jun‐ya¹^ORCID

Affiliation:

1. Institute for Catalysis Hokkaido University Kita‐ku Sapporo 001‐0021 Japan

Funder

Kyushu University

Kyoto University

Japan Science and Technology Agency

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25738

Reference37 articles.

1. Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient

2. On the determination of the minimum on the crossing seam of two potential energy surfaces

3. Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian

4. The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

5. Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)

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