Basis set dependency of molecular electronic structures.
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概要
- 論文の詳細を見る
The total atomic charges as well as the kinetic and potential energies calculated using 22 different basis sets were compared. It was shown that polarization functions must be added to atoms of the first row as well as the hydrogen atom in order to obtain well-balanced wave functions. The STO-<I>N</I>G (<I>N</I>=3, 4, 5, or 6) method, which is considered to give poor wave functions, is shown to give well-balanced wave functions.
- 公益社団法人 日本化学会の論文
著者
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Ichikawa Hiroshi
Hoshi College Of Phamacy
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Ebisawa Yukiko
Hoshi College of Pharmacy
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Sameshima Keiichiro
Hoshi College of Pharmacy
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