| 摘要 |
<P>PROBLEM TO BE SOLVED: To reduce operation amount, work and time of an operator, labor, cost and time required for calculating a stable structure of a molecule or an ion or charge distribution in the molecule or the ion by applying a quantum chemistry calculation using a computer. <P>SOLUTION: A quantum chemistry calculation according to the invention applies a structure optimization calculation to determine a local stable structure in a molecule/ion. A charge allotted structure is obtained by allotting charge quantity to each atom by applying an electric charge balance method using a schematic structure determined based on a chemical structural formula of the molecule/ion. A structure obtained by optimizing the charge allotted structure by applying a molecular force field calculation method; and the obtained structure is used as an initial structure for applying a structure optimization calculation in the quantum chemistry calculation. The local stable structure which is thus obtained has a pseudo minimum structure or a most stable structure having a charge distribution which can be assumed as generally identical to the charge distribution in the most stable structure of the molecule/ion. <P>COPYRIGHT: (C)2012,JPO&INPIT |
