MOLECULAR STRUCTURE CONSTRUCTION SUPPORT DEVICE AND MOLECULAR STRUCTURE DESIGN PROGRAM

摘要

PROBLEM TO BE SOLVED: To effectively and efficiently perform and accelerate a molecular orbital calculation by setting an initial electron density matrix in the stage of molecular structure design.SOLUTION: A molecular structure construction support device comprises: a storage part for storing data structures including at least, with respect to given data on a molecular structure, an atomic data structure concerning atoms, a connection axis data structure concerning a connection axis, a molecular data structure consisting of the atomic data structure, the connection axis data structure and a molecular main data structure including data relating to the connection axis, and an element data structure of elements constituting the atoms; a display part for displaying the molecular structure; an operation part for instructing arrangement of atoms to the molecular structure displayed on the display part; and a molecular structure design part for deriving hybrid orbitals of the arranged atoms and localized molecular orbitals related to an interatomic bond between the atoms and atoms of the molecular structure by the atoms from the data structure.