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 noncyclic 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 n^{2}, where n is the number of rotatable torsional angles, while conventional methods require a number of operations proportional to n^{4}. 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:

Journal of the Physical Society of Japan
 Pub Date:
 October 1983
 DOI:
 10.1143/JPSJ.52.3685
 Bibcode:
 1983JPSJ...52.3685N