MOLECULAR ORBITAL ARITHMETIC DEVICE, METHOD, PROGRAM AND RECORDING MEDIUM

摘要

PROBLEM TO BE SOLVED: To provide a molecular orbital arithmetic device, a method and a program, capable of quantitatively analyzing specific interaction even if any large basis function system, and to provide a recording medium recording the program.

SOLUTION: This molecular orbital arithmetic device 1 finding an electron state of a molecular by the Hartree-Fock (HF) equation has: an input part 12 inputting cut information showing interaction desired to be cut; a base conversion part 112 converting a basis function of an integral element that is overlapping integration, kinetic energy integration, nucleus-electron attraction energy integration and two-electronic integration into a natural hybrid orbital or a natural bonding orbital: an integral element replacement part 113 replacing an integral element corresponding to the cut information among the converted integral elements with an integral element after the cut; an equation arithmetic part 114 solving the HFR equation using the replaced integral element; and an output part 13 outputting an arithmetic result.

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