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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 【求助】gauss中Dyson Orbital 的计算
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powerful77

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[交流] 【求助】gauss中Dyson Orbital 的计算

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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1楼 2009-10-09 11:09:51
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powerful77

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还请版上的各位多多帮忙呀！
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2楼2009-10-11 20:44:56
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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
引用回帖:
Originally posted by powerful77 at 2009-10-11 20:44:
还请版上的各位多多帮忙呀！

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.
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3楼2009-10-11 21:14:56
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yytsnake

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lei0736(金币+3,VIP+0):谢谢 费心了 10-12 21:20
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。
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4楼2009-10-12 14:01:06
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yytsnake

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yjcmwgk(金币+2,VIP+0):感谢转载 10-12 19:21
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 ]
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5楼2009-10-12 15:34:06
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powerful77

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非常感谢讨论！
引用回帖:
Originally posted by yytsnake at 2009-10-12 15:34:
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 init ...

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6楼2009-10-14 19:39:10
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powerful77

铁虫 (初入文坛)
这个程序我也查到了，说明书还没有来得及仔细看！确实如你所说dyson轨道是属于与光电子有很大的关系。因为它表示的是基态和离子态的叠加，要产生离子态就需要电离掉一个电子。而电离掉这个电子的方法往往就是激光，因此在激光与物质相互作用甚至飞秒以致于亚飞秒化学中有一些应用。
引用回帖:
Originally posted by yytsnake at 2009-10-12 14:01:
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。
[url]http://iopenshell.usc.edu/downloads/ezdyson/[/ ...

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7楼2009-10-14 19:45:31
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