Patent ID: 6704663
Filing Date: 2004-03-09
Classification: G01N

Abstract:
A magnetic interaction calculation method comprising:calculating a magnetic interaction of molecules using a localized magnetic orbital &eegr;a which satisfies a maximum overlap condition &Sum;aâ€ƒ&it;â€ƒ&it;&LeftBracketingBar;&LeftAngleBracket;Î·a|Ï‰a&RightAngleBracket;&RightBracketingBar;=maximum,whereinÎ·a=&Sum;i&it;â€ƒ&it;Tai&it;Ï†iand &ohgr;a is a reference orbital given by Ï‰a=&Sum;i&it;cai-1&it;Ï†i&it;â€ƒ&it;where&it;â€ƒ&it;Ï†i=&Sum;a&it;cai&it;Ï‡ais a molecular orbital expressed as a linear combination of an atomic orbital &khgr;a,cai is an expansion coefficient, caiâˆ’1 is an inverse matrix of the expansion coefficient cai, and Tai is an expansion coefficient of the a-th orbital &eegr;a for the i-th molecular orbital &phgr;i.