Patent ID: 9514253
Filing Date: 2016-12-06
CPC Classification: G06F,G09B,G16C

Claim Text:
1. A molecular design apparatus, comprising: a storage part configured to store molecular structure design data; a molecular orbital function expansion part configured to calculate expansion coefficients applied to basis functions by expanding a molecular orbital function used to draw molecular orbitals based on the molecular structure design data, and stores to the storage part first molecular orbital data, the expansion coefficients corresponding to the basis functions; a molecular orbital data reduction part configured to determine a coefficient threshold for the expansion coefficients of the basis functions acquired by the molecular orbital function expansion part by using a drawing threshold which indicates a constant function value to draw the molecular orbital functions as an isosurface of the constant function value on a screen of a display device, and to store to the storage part second molecular orbital data in which the expansion coefficients of the basis functions are reduced based on the coefficient threshold; and a molecular orbital drawing part configured to draw the molecular orbitals on the screen of the display device by using the second molecular orbital data stored in the storage part, wherein the molecular orbital data reduction part includes a threshold determination part configured to set a basis threshold indicating function values in a range for ignoring overlaps of a basis function to other basis functions for each of the basis functions in the molecular orbital function, to calculate a coordinate threshold indicating a coordinate value corresponding to the basis threshold, to calculate a maximum value of a number of atoms included in a sphere having a predetermined radius based on the coordinate threshold from a center coordinate of each of the atoms forming a molecule, to calculate a value where a ratio of a total electron number of the molecule to a total number of the basis functions is multiplied to a number of the basis functions for each of the atoms or a basis ratio corresponding to the value, and to determine the coefficient threshold based on the drawing threshold, the basis threshold, the maximum value of the number of the atoms, and the basis ratio.