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Anharmonic Force-field Calculations

Anharmonic (i.e., cubic, semidiagonal and full quartic) force fields together with the related spectroscopic properties (vibration-rotation interaction constants, anharmonicity constants, etc.) can be computed using finite differentiation techniques together with analytic first and/or analytic second derivatives at all computational levels for which these derivatives are available.

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Page last modified on January 15, 2009, at 08:18 PM
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CFOUR is partially supported by the U.S. National Science Foundation.