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bay__gulf

金虫 (著名写手)

刘苏州

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注册: 2008-09-03
专业: 理论和计算化学
管辖: 分子模拟

[交流] 【求助】大家看一下这是什么基组

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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