高手帮我看看这是个什么基组：A basis set composed of double numerical basis (3d, 4s doubled for 3d impurity and 4d, 5s doubled for 4d impurity, and 5d, 6s doubled for Au) with polarized functions (4p for 3d impurity and 5p for 4d impurity, and 6p for Au) is adopted, and all electron spin-unrestricted calculations are performed.
谢谢！如果知道的话，这个基组高斯程序里有没有啊？这个基组怎么用啊？谢谢！ |
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