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Title: Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

Abstract

The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree–Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROHF analytic gradient is used to perform molecular dynamics simulations of an unusual open-shell system, liquid oxygen, and mixtures of oxygen and nitrogen. These molecular dynamics simulations provide some insight about how triplet oxygen molecules interact with each other. Timings reveal that the method can calculate the energy gradient for a system containing 4000 atoms in only 6 h. Therefore, it is concluded that the FMO-ROHF method will be useful for investigating systems with multiple open shells.

Authors:
 [1];  [2];  [3];  [4];  [5];  [2]
  1. Tokyo Institute of Technology
  2. Ames Laboratory
  3. National Institute of Advanced Industrial Science and Technology (AIST)
  4. Kobe University
  5. Nakamura Lab
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1166910
Report Number(s):
IS-J 8503
Journal ID: ISSN 1089-5639
DOE Contract Number:  
DE-AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 118; Journal Issue: 41; Journal ID: ISSN 1089-5639
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Nakata, Hiroya, Schmidt, Michael W, Fedorov, Dmitri G, Kitaura, Kazuo, Nakamura, Shinichiro, and Gordon, Mark S. Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method. United States: N. p., 2014. Web. doi:10.1021/jp507726m.
Nakata, Hiroya, Schmidt, Michael W, Fedorov, Dmitri G, Kitaura, Kazuo, Nakamura, Shinichiro, & Gordon, Mark S. Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method. United States. https://doi.org/10.1021/jp507726m
Nakata, Hiroya, Schmidt, Michael W, Fedorov, Dmitri G, Kitaura, Kazuo, Nakamura, Shinichiro, and Gordon, Mark S. 2014. "Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method". United States. https://doi.org/10.1021/jp507726m.
@article{osti_1166910,
title = {Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method},
author = {Nakata, Hiroya and Schmidt, Michael W and Fedorov, Dmitri G and Kitaura, Kazuo and Nakamura, Shinichiro and Gordon, Mark S},
abstractNote = {The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree–Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROHF analytic gradient is used to perform molecular dynamics simulations of an unusual open-shell system, liquid oxygen, and mixtures of oxygen and nitrogen. These molecular dynamics simulations provide some insight about how triplet oxygen molecules interact with each other. Timings reveal that the method can calculate the energy gradient for a system containing 4000 atoms in only 6 h. Therefore, it is concluded that the FMO-ROHF method will be useful for investigating systems with multiple open shells.},
doi = {10.1021/jp507726m},
url = {https://www.osti.gov/biblio/1166910}, journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
issn = {1089-5639},
number = 41,
volume = 118,
place = {United States},
year = {Thu Oct 16 00:00:00 EDT 2014},
month = {Thu Oct 16 00:00:00 EDT 2014}
}