| 摘要 |
PURPOSE:To settle the coordinate generating system which properly performs calculation regarded as difficult to achieve by designating a user of a molecular orbital calculation program to easily generate input data for this program. CONSTITUTION:A method to designate a part where the molecular structure should be optimized is inputted by sets of optimization object atoms and atoms (reference atoms) designating the coupling length, the coupling angle, and the dihedral angle. That is, the lowest priority level is given to an atom 5 because it does not appear in reference atom groups at all, and the highest priority level is given to atoms 2 and 3 because they do not appear in the object atom group. With respect to reference atom groups of optimization designating formulas, reference atom groups whose object atoms have the highest priority level are numbered last, and newly appearing atoms are numbered in the ascending order. That is, individual reference atoms are numbered in the order of optimization designating formulas 1, 2, 4, and 3. |
