### 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 language | English |
---|---|

Pages (from-to) | 458-462 |

Number of pages | 5 |

Journal | Chemical Physics Letters |

Volume | 177 |

Issue number | 4-5 |

DOIs | |

Publication status | Published - Mar 1 1991 |

Externally published | Yes |

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### All Science Journal Classification (ASJC) codes

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

### Cite this

*Chemical Physics Letters*,

*177*(4-5), 458-462. https://doi.org/10.1016/0009-2614(91)85083-9

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

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 177, no. 4-5, pp. 458-462. https://doi.org/10.1016/0009-2614(91)85083-9

}

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 -