Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method-Reference-Cited by-同舟云学术

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method

Published:2016-12-02 Issue:49 Volume:120 Page:9794-9804
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Nakata Hiroya¹,Fedorov Dmitri G.²^ORCID

Affiliation:

1. Department of Fundamental Technology Research, R and D Center Kagoshima, Kyocera, 1-4 Kokubu Yamashita-cho, Kirishima-shi, Kagoshima 899-4312, Japan

2. Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b09743

Reference88 articles.

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2. Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST

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4. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

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