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Harmonic force fields from molecular energy calculations : Tests of a method using indo and MINDO/2 semiempirical molecular energies |
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| Authors: | Bengt Nelander Gran Ribbegrd |
| Institution: | Thermochemistry Laboratory, Chemical Centre, University of Lund, Lund Sweden |
| Abstract: | A numerically stable method for simultaneous calculation of force constants and coupling constants from energy data has been designed and tested. It has been used to obtain harmonic force fields for a set of small molecules from INDO and MINDO/2 calculations. |
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