Molecular design apparatus, molecular design method, and molecular design program

摘要

molecular design apparatus is disclosed. Expansion coefficients applied to basis functions are calculated by expanding molecular orbital functions used to draw molecular orbitals based on the molecular structure design data. First molecular orbital data in which the expansion coefficients are corresponded to the basis functions is stored to the storage part. A coefficient threshold is determined for the expansion coefficients of the basis functions 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. Second molecular orbital data pertinent to the expansion coefficients is stored based on the coefficient threshold to the storage part.