Importance of correlation-gradient geometry optimization for molecular conformational analyses

Importance of correlation-gradient geometry optimization for molecular conformational analyses

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Veröffentlicht in:Journal of the American Chemical Society 1992-06, Vol.114 (13), p.5369-5377
Hauptverfasser: Frey, Regina F, Coffin, James, Newton, Susan Q, Ramek, Michael, Cheng, Vincent K. W, Momany, F. A, Schaefer, Lothar
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Sprache:eng
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Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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container_end_page 5377
container_issue 13
container_start_page 5369
container_title Journal of the American Chemical Society
container_volume 114
creator Frey, Regina F
Coffin, James
Newton, Susan Q
Ramek, Michael
Cheng, Vincent K. W
Momany, F. A
Schaefer, Lothar
description
doi_str_mv 10.1021/ja00039a057
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subjects Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
title Importance of correlation-gradient geometry optimization for molecular conformational analyses
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