A Method of Rapid Calculation of a Second Derivative Matrix of Conformational Energy for Large Molecules
Abstract
A new algorithm is described to calculate a second derivative matrix of the conformational energy surface for non-cyclic molecules, in which bond lengths and bond angles are treated as fixed and only torsional angles are treated as independent variables. This algorithm involves a number of operations proportional to n2, where n is the number of rotatable torsional angles, while conventional methods require a number of operations proportional to n4. Therefore, the present method is a very rapid one for large molecules. A method is developed for rapid calculation of first derivatives, as well.
- Publication:
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Journal of the Physical Society of Japan
- Pub Date:
- October 1983
- DOI:
- Bibcode:
- 1983JPSJ...52.3685N