QUANTUM CHEMICAL CALCULATION PROGRAM, QUANTUM CHEMICAL CALCULATION METHOD, AND QUANTUM CHEMICAL CALCULATION DEVICE

WIPO Patent Application WO/2022/097298

A1

The present invention reduces the amount of calculation for quantum chemical calculation.　This quantum chemical calculation device generates a plurality of molecular orbital pairs by combining two molecular orbitals included in a plurality of molecular orbitals of molecules for quantum chemical calculation. Then, the quantum chemical calculation device calculates, with respect to each of the plurality of molecular orbital pairs, an overlap integral value between the included molecular orbitals. The quantum chemical calculation device then determines, on the basis of the overlap integral value of each of the plurality of molecular orbital pairs, a first molecular orbital to be included in an active space orbital group in quantum chemical calculation.

TAKAHASHI NORIHIKO (JP)

PCT/JP2020/041725

May 12, 2022

November 09, 2020

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FUJITSU LTD (JP)

G16C10/00

JP2005242563A	2005-09-08
JP2005202855A	2005-07-28
JP2006092421A	2006-04-06
JPH1083389A	1998-03-31
JP2008009706A	2008-01-17
US20160371467A1	2016-12-22
JP2018152018A	2018-09-27

"Computational science of molecular systems: dynamics and structure of many-electron and many-atom systems, 1st edition", 30 November 2010, KYORITSU SHUPPAN CO. , LTD., JP, ISBN: 978-4-320-12271-0, article YANAI TAKASHI : "Passage Chapter 1: Computational science of electronic states", pages: 78 - 80, XP009543908
See also references of EP 4243025A4

FUSO INTERNATIONAL PATENT FIRM (JP)

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