一些正负离子低洼激发态的通用基集

Computers & chemistry Pub Date : 2002-06-01 DOI:10.1016/S0097-8485(02)00015-3

F.E. Jorge, C.L. Barros

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引用次数: 2

摘要

利用生成坐标Hartree-Fock方法，对某些单正离子和负离子的低洼激发态生成高斯型和slutter型函数的泛基集。根据我们的基集计算总能量，并与其他ubs和完全优化的stf基集获得的相应结果进行比较。

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Universal basis sets for low-lying excited states of some positive and negative ions

The generator coordinate Hartree–Fock method is used to generate universal basis sets (UBSs) of Gaussian- and Slater-type functions for low-lying excited states of some mono-positive and -negative ions. From our basis sets the total energies are calculated and compared with the corresponding results obtained with other UBSs and with fully-optimized basis sets of STFs.

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Computers & chemistry

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