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powerful77铁虫 (初入文坛)
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[交流]
【求助】gauss中Dyson Orbital 的计算
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| gauss中应该如何计算dyson orbital呢？dyson orbital的计算结果如何显示在.out文件中呢？ |
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powerful77
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2楼2009-10-11 20:44:56
yytsnake
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yjcmwgk(金币+3,VIP+0):yyt大侠能不能从原理上略微详细的讲讲这个Dyson orbital 呢？给你加精华帖。呵呵 10-12 13:29
powerful77(金币+1,VIP+0):谢谢讨论 10-14 19:47
yjcmwgk(金币+3,VIP+0):yyt大侠能不能从原理上略微详细的讲讲这个Dyson orbital 呢？给你加精华帖。呵呵 10-12 13:29
powerful77(金币+1,VIP+0):谢谢讨论 10-14 19:47
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这恐怕属于光电子研究的范畴吧，对这东西的定义也不知是咋会事，由于不熟悉高斯，所以可能不能直接得到，得想个间接的方法。还得请各位大侠们指点迷津了。 资料显示其定义大概是： A Dyson orbital is defined as the overlap between the Ground State wave function of a N-electrons system and the wavefunction of an ionic state (N-1 electrons state). This overlap between wave functions differing by one electron (N and N-1 respectively) thus give a one electron function, which is a so-called Dyson orbital. To be as exact as possible, such calculation requires large CI wavefunctions for neutral and ions. |
3楼2009-10-11 21:14:56
yytsnake
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lei0736(金币+3,VIP+0):谢谢 费心了 10-12 21:20
lei0736(金币+3,VIP+0):谢谢 费心了 10-12 21:20
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本菜鸟对LZ的问题的确一无所知，但这毕竟是与物理及化学有关的问题。上网查阅发现有国外研究小组专门作了这方面的研究，且有对应的程序和说明书可以下载。 http://iopenshell.usc.edu/downloads/ezdyson/ 哪位大侠或LZ不妨介绍一下这方面的应用经验，俺也从中学点常识。 |
4楼2009-10-12 14:01:06
yytsnake
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yjcmwgk(金币+2,VIP+0):感谢转载 10-12 19:21
yjcmwgk(金币+2,VIP+0):感谢转载 10-12 19:21
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看材料中说： The geometry optimization and ionization energy calculations of s-trans/s-gauche-1,3-butadiene were performed using various quantum mechanical methods. In coordinate space, ab initio methods such as RHF/TZVP and MP2/TZVP were employed for comparison purposes, the hybrid DFT model of B3LYP/TZVP has also been employed to determine the geometries of the conformers with C2h s-trans and C2 symmetry s-gauche for consistency. The TZVP basis set is a reasonably large triple zeta with valence polarized TZVP basis set due to Godbout et al.25 The outer valence Green’s function method, OVGF/TZVP, was also employed to generate outer valence orbital ionization energies and their corresponding spectroscopic pole strengths for each conformer. Such independent calculations provide information and help assess the approximations applied in the present study. All the above electronic calculations were performed using both the GAMESS-US02 Ref. 26 and GAUSSIAN03 Ref. 27 packages of computational chemistry programs, with the OVGF/ TZVP calculations being performed using GAUSSIAN03 Ref. 27 only. The ionization energies of the outer valence space using RHF/TZVP, OVGF/TZVP, as well as the SAOP/TZ2P models were all based on the optimized geometries of B3LYP/ TZVP for consistency, unless otherwise indicated. For wavefunction generation, due to technical reasons,17 additional single-point calculations based on the optimized geometries of the conformers, i.e., B3LYP/TZVP//B3LYP/TZVP, have been performed for the molecular wave functions. Dyson orbitals represent the changes in electronic structure accompanying the detachment of an electron from a molecule.38 Corresponding to each ionization energy in the DFT calculations, the Dyson orbitals are proportional to canonical, Kohn-Sham KS orbitals [ Last edited by yytsnake on 2009-10-12 at 15:35 ] |
5楼2009-10-12 15:34:06
powerful77
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6楼2009-10-14 19:39:10
powerful77
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7楼2009-10-14 19:45:31
