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5. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：haungmg666

【摘 要】

：

Recently developed density functionals performimpressively for both thermochemistry(TC) and non-covalent interactions(NC)[1],but often require quite large(at least triple and preferably quadruple-ζ) b

【作 者】

：

Yuezhi Mao Martin Head-Gordon 

【机 构】

：

Department of Chemistry,University of California,Berkeley,CA 94720,USA

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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论文部分内容阅读

Recently developed density functionals performimpressively for both thermochemistry(TC) and non-covalent interactions(NC)[1],but often require quite large(at least triple and preferably quadruple-ζ) basis sets to get reasonably close to the basis set limit,especially for the hybrid functionals.

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