Recording medium, energy calculating method, and information processing device

An energy calculating method executed by a computer, the method comprising:

• while changing a value of a parameter for expressing each of a plurality of states including a ground state and one or more excited states of a substance,
• calculating by quantum chemical calculation, the plurality of states, based on the value of the parameter;
• and
• calculating based on the calculated plurality of states, a plurality of energy sets of the plurality of states, wherein
• the changing the value of the parameter includes:
• assigning a rank to each of the calculated plurality of energy sets so that in a coordinate system including axes representing the plurality of energy sets, the rank of a set that is among the plurality of energy sets and corresponds to a point relatively closer to an origin of the coordinate system is relatively higher, and
• changing the value of the parameter based on the assigned rank and the value of the parameter corresponding to the rank so that the rank of the set becomes higher.

An information processing device comprising:

• a memory;
• a processor coupled to the memory, the processor being configured to:
• while changing a value of a parameter for expressing each of a plurality of states including a ground state and one or more excited states of a substance,
• calculate by quantum chemical calculation, the plurality of states, based on the value of the parameter;
• and
• calculate based on the calculated plurality of states, a plurality of energy sets of the plurality of states, wherein
• the changing the value of the parameter includes:
• assigning a rank to each of the calculated plurality of energy sets so that in a coordinate system including axes representing the plurality of energy sets, the rank of a set that is among the plurality of energy sets and corresponds to a point relatively closer to an origin of the coordinate system is relatively higher, and
• changing the value of the parameter based on the assigned rank and the value of the parameter corresponding to the rank so that the rank of the set becomes higher.