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¸ßÊÖ°ïÎÒ¿´¿´ÕâÊǸöʲô»ù×飺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.
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Originally posted by springxa at 2010-12-16 14:27:02:
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3Â¥2010-12-16 14:34:59
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LuPeng5366(½ð±Ò+2):лл²ÎÓë
the author is sloppy

write an email to ask him
5Â¥2010-12-16 14:45:12
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