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[交流] 【求助】gauss中Dyson Orbital 的計(jì)算

gauss中應(yīng)該如何計(jì)算dyson orbital呢？dyson orbital的計(jì)算結(jié)果如何顯示在.out文件中呢？

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1樓 2009-10-09 11:09:51

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還請版上的各位多多幫忙呀！

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2樓2009-10-11 20:44:56

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yytsnake

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yjcmwgk(金幣+3,VIP+0):yyt大俠能不能從原理上略微詳細(xì)的講講這個(gè)Dyson orbital 呢？給你加精華帖。呵呵 10-12 13:29
powerful77(金幣+1,VIP+0):謝謝討論 10-14 19:47

引用回帖:

Originally posted by powerful77 at 2009-10-11 20:44:
還請版上的各位多多幫忙呀！

這恐怕屬于光電子研究的范疇吧，對這東西的定義也不知是咋會(huì)事，由于不熟悉高斯，所以可能不能直接得到，得想個(gè)間接的方法。還得請各位大俠們指點(diǎn)迷津了。
資料顯示其定義大概是：
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樓2009-10-11 21:14:56

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lei0736(金幣+3,VIP+0):謝謝費(fèi)心了 10-12 21:20

本菜鳥對LZ的問題的確一無所知，但這畢竟是與物理及化學(xué)有關(guān)的問題。上網(wǎng)查閱發(fā)現(xiàn)有國外研究小組專門作了這方面的研究，且有對應(yīng)的程序和說明書可以下載。
http://iopenshell.usc.edu/downloads/ezdyson/
哪位大俠或LZ不妨介紹一下這方面的應(yīng)用經(jīng)驗(yàn)，俺也從中學(xué)點(diǎn)常識(shí)。

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4樓2009-10-12 14:01:06

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yjcmwgk(金幣+2,VIP+0):感謝轉(zhuǎn)載 10-12 19:21

看材料中說：
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樓2009-10-12 15:34:06

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非常感謝討論！

引用回帖:

Originally posted by yytsnake at 2009-10-12 15:34:
看材料中說：
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樓2009-10-14 19:39:10

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這個(gè)程序我也查到了，說明書還沒有來得及仔細(xì)看！確實(shí)如你所說dyson軌道是屬于與光電子有很大的關(guān)系。因?yàn)樗硎镜氖腔鶓B(tài)和離子態(tài)的疊加，要產(chǎn)生離子態(tài)就需要電離掉一個(gè)電子。而電離掉這個(gè)電子的方法往往就是激光，因此在激光與物質(zhì)相互作用甚至飛秒以致于亞飛秒化學(xué)中有一些應(yīng)用。

引用回帖:

Originally posted by yytsnake at 2009-10-12 14:01:
本菜鳥對LZ的問題的確一無所知，但這畢竟是與物理及化學(xué)有關(guān)的問題。上網(wǎng)查閱發(fā)現(xiàn)有國外研究小組專門作了這方面的研究，且有對應(yīng)的程序和說明書可以下載。
[url]http://iopenshell.usc.edu/downloads/ezdyson/[/ ...

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7樓2009-10-14 19:45:31

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