LINEAR COMBINATION OF UNIT ORBITAL APPROXIMATION——THEORY AND NUMERICAL CALCULATION METHOD

LINEAR COMBINATION OF UNIT ORBITAL APPROXIMATION——THEORY AND NUMERICAL CALCULATION METHOD

<正> Up to now, the Born-Karmen boundary condition is still being mostly used for the quantum chemistry calculation of the molecular system with repeated units. But in fact, most molecular systems do not satisfy this condition. Some chemists have used the non-periodic condition to treat...

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Veröffentlicht in:科学通报：英文版 1986 (20), p.1390-1394
1. Verfasser: 叶元杰 杨忠志 唐敖庆
Format: Artikel
Sprache:eng
Schlagworte:
meaningful
conjugate
satisfy
umber
mostly
symmetric
partitioning
iteration
triangular
repeated
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Zusammenfassung:<正> Up to now, the Born-Karmen boundary condition is still being mostly used for the quantum chemistry calculation of the molecular system with repeated units. But in fact, most molecular systems do not satisfy this condition. Some chemists have used the non-periodic condition to treat conjugate systems and have got many meaningful results. However
ISSN:2095-9273