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Ab initio computation of force constants: Part VI. Applications of the force relaxation method for geometry optimization |
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| Authors: | Fernando Bernardi HBernhard Schlegel Glauco Tonachini |
| Institution: | Laboratorio CNR dei Composti del Carbonio; Istituto di Chimica Organica, Uniuersitá di Bologna, Viale Risorgimento 4, 40136 BolognaItaly;Department of Chemistry, Princeton University, Princeton, New Jersey 08540 U.S.A.;Istituto di Chimica Organica, Universitá di Torino, Via Bidone 36, TorinoItaly |
| Abstract: | Techniques to improve the computational efficiency of the force relaxation method are discussed. Force constants for fragments in previously computed smaller molecules can be transferred to construct a guess force constant matrix. Additional force constants that may be needed can be computed by a procedure which uses only one additional force calculation per diagonal force constant required. A scaling technique to improve convergence on the optimized geometry is discussed. |
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