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bay__gulf金虫 (著名写手)
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[交流]
【求助】大家看一下这是什么基组
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处理体系为含100个左右C,H,N,O原子的体系 The DFT calculations performed in this study take advantage of three-dimensional numerical integrations which allow for atomic orbital basis functions in the place of conventional Gaussian type orbitals. The numerical basis sets consist of a single function for each core electron and two functions for each valence electron. The minimum set is obtained from a solution of the ground state of the corresponding atom. The split valence subset is obtained by solving a 2 ionic state of the same atom+ (for hydrogen,a bare nucleus of chargeZ 1.3 is used,instead).) Polarization functions are added to both the heavy atoms and thehydrogenatoms. ForC,N,andO,the 3d hydrogenic orbital of N7+ is used, and for H, the 2p orbital of He2+ . These numerical solutions preserve the nuclear cusps,the radial nodal positions,and the exponentially decaying tail of an atomic wave function, which all help to reduce errors caused by basis set incompleteness. [ Last edited by bay__gulf on 2008-11-8 at 09:53 ] |
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