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

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Efficient and stable method of searching for optimum structures of molecules containing cyclic parts'. Together they form a unique fingerprint.

  • Cite this