Efficient and stable method of searching for optimum structures of molecules containing cyclic parts

Haruyuki Nakano, Tohru Nakajima, Shigeru Obara

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

An efficient and stable method of searching for optimum structures of molecules containing cyclic parts is proposed, where both the Cartesian and the internal coordinates are improved independently at each iteration of the optimization, and are used for the next geometry of the cyclic parts and of the remaining parts, respectively. The utilization of the Cartesian coordinates at the cyclic parts allows us to avoid the disastrous and irrecoverable distortions, which frequently occur if one uses the internal coordinates. For the remaining parts, the internal coordinates are used, so that an efficient calculation is obtained. The present method is tested in the search for the geometries of pyridine and ethylene oxide in the ground state and compared with the usual methods which employ either the internal coordinates or the Cartesian coordinates as optimization variables; our new method is found to be more efficient and more stable than the usual methods.

Original languageEnglish
Pages (from-to)458-462
Number of pages5
JournalChemical Physics Letters
Volume177
Issue number4-5
DOIs
Publication statusPublished - Mar 1 1991
Externally publishedYes

Fingerprint

Ethylene Oxide
Molecules
Geometry
Cartesian coordinates
Ground state
molecules
optimization
ethylene oxide
geometry
iteration
pyridines
ground state
oxides
pyridine

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Efficient and stable method of searching for optimum structures of molecules containing cyclic parts. / Nakano, Haruyuki; Nakajima, Tohru; Obara, Shigeru.

In: Chemical Physics Letters, Vol. 177, No. 4-5, 01.03.1991, p. 458-462.

Research output: Contribution to journalArticle

@article{5af8c73e9c1a49c38e9a77f67ad44443,
title = "Efficient and stable method of searching for optimum structures of molecules containing cyclic parts",
abstract = "An efficient and stable method of searching for optimum structures of molecules containing cyclic parts is proposed, where both the Cartesian and the internal coordinates are improved independently at each iteration of the optimization, and are used for the next geometry of the cyclic parts and of the remaining parts, respectively. The utilization of the Cartesian coordinates at the cyclic parts allows us to avoid the disastrous and irrecoverable distortions, which frequently occur if one uses the internal coordinates. For the remaining parts, the internal coordinates are used, so that an efficient calculation is obtained. The present method is tested in the search for the geometries of pyridine and ethylene oxide in the ground state and compared with the usual methods which employ either the internal coordinates or the Cartesian coordinates as optimization variables; our new method is found to be more efficient and more stable than the usual methods.",
author = "Haruyuki Nakano and Tohru Nakajima and Shigeru Obara",
year = "1991",
month = "3",
day = "1",
doi = "10.1016/0009-2614(91)85083-9",
language = "English",
volume = "177",
pages = "458--462",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-5",

}

TY - JOUR

T1 - Efficient and stable method of searching for optimum structures of molecules containing cyclic parts

AU - Nakano, Haruyuki

AU - Nakajima, Tohru

AU - Obara, Shigeru

PY - 1991/3/1

Y1 - 1991/3/1

N2 - An efficient and stable method of searching for optimum structures of molecules containing cyclic parts is proposed, where both the Cartesian and the internal coordinates are improved independently at each iteration of the optimization, and are used for the next geometry of the cyclic parts and of the remaining parts, respectively. The utilization of the Cartesian coordinates at the cyclic parts allows us to avoid the disastrous and irrecoverable distortions, which frequently occur if one uses the internal coordinates. For the remaining parts, the internal coordinates are used, so that an efficient calculation is obtained. The present method is tested in the search for the geometries of pyridine and ethylene oxide in the ground state and compared with the usual methods which employ either the internal coordinates or the Cartesian coordinates as optimization variables; our new method is found to be more efficient and more stable than the usual methods.

AB - An efficient and stable method of searching for optimum structures of molecules containing cyclic parts is proposed, where both the Cartesian and the internal coordinates are improved independently at each iteration of the optimization, and are used for the next geometry of the cyclic parts and of the remaining parts, respectively. The utilization of the Cartesian coordinates at the cyclic parts allows us to avoid the disastrous and irrecoverable distortions, which frequently occur if one uses the internal coordinates. For the remaining parts, the internal coordinates are used, so that an efficient calculation is obtained. The present method is tested in the search for the geometries of pyridine and ethylene oxide in the ground state and compared with the usual methods which employ either the internal coordinates or the Cartesian coordinates as optimization variables; our new method is found to be more efficient and more stable than the usual methods.

UR - http://www.scopus.com/inward/record.url?scp=0347285431&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0347285431&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(91)85083-9

DO - 10.1016/0009-2614(91)85083-9

M3 - Article

AN - SCOPUS:0347285431

VL - 177

SP - 458

EP - 462

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-5

ER -