Double- and triple-zeta Slater-type basis sets with common exponents

被引：0
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作者：
Beatriz Miguel
Toshikatsu Koga
José M. García de la Vega
机构：
[1]  Departamento de Química Física,
[2] Universidad de Murcia,undefined
[3] 30100 Murcia,undefined
[4] Spain,undefined
[5]  Department of Applied Chemistry,undefined
[6] Muroran Institute of Technology,undefined
[7] Muroran,undefined
[8] Hokkaido 050-8585,undefined
[9] Japan,undefined
[10]  Departamento de Química Física Aplicada,undefined
[11] Facultad de Ciencias,undefined
[12] Universidad Autónoma de Madrid,undefined
[13] 28049 Madrid,undefined
[14] Spain,undefined
来源：
Theoretical Chemistry Accounts | 2000年 / 104卷
关键词：
Key words: Optimized basis sets – Slater-type functions – Common exponent restriction – Hartree–Fock energies – Atoms He to Ar;
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摘要：
Double- and triple-zeta basis sets of Slater-type functions (STFs) are developed for the 17 atoms from He to Ar. For computational economy, the exponents of STFs corresponding to the same atomic subshell are restricted to be common. Instead, the principal quantum numbers of the STFs are thoroughly optimized within the framework of integer values to reduce the energy loss due to the common exponent restriction.
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页码：167 / 171
页数：4
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