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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 » 如何做溶剂里溶质的吸收和发射光谱图（gaussian 09例子的7个步骤都算完了）
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Illusionist

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[求助] 如何做溶剂里溶质的吸收和发射光谱图（gaussian 09例子的7个步骤都算完了）

小弟正在学习计算溶剂效应，希望各位老师多多指教：
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
gaussian 09例子的7个步骤都算完了，基本明白每一步的意思。
http://muchong.com/bbs/viewthread.php?tid=2826231&fpage=1&page=2
按照这个贴里的说的，也得到了对应的波长，但是不知道怎么画光谱图。

小弟有些疑问:
首先，
对于荧光发射应该是step6和7的能量差才对，为什么one must do Freq=(ReadFC,FC,Emission,ReadFCHT) using the checkpoint files for steps 1 and 5。
其次，
Emission关键词里current job=ground state, second checkpoint file=excited state
这个输入文件该怎么写，安装以下写法，没有光谱图输出啊······
那么对应的step3和1的能量差是吸收，吸收图又该怎么做。
7.chk-->ground state.chk      6-->excited state.chk
%chk=ground state.chk
# Freq=(ReadFC,FC,Emission,ReadFCHT) B3LYP/6-31+G(d,p) SCRF=(Solvent=Ethanol,Read) Geom=Check Guess=Read

Emission

0 1

%chk=excited state.chk



1.这是算例部分的说明
If the band shape is to be calculated, then in the gas phase one would simply run a calculation with Freq=(ReadFC,FC,Emission), giving the checkpoint file from step 1 as the main checkpoint file for the job, and providing the name of the checkpoint file from step 5 in the input stream to specify the other state. For the solvated band shape, one must do Freq=(ReadFC,FC,Emission,ReadFCHT) using the checkpoint files for steps 1 and 5, but also providing the state-specific emission energy in the input section for the Franck-Condon calculation.

2.这是freq关键词的部分说明
ELECTRONIC EXCITATION ANALYSIS OPTIONS

The following options perform an analysis for an electronic excitation using the corresponding method; these jobs use vibrational analysis calculations for the ground state and the excited state to compute the amplitudes for electronic transitions between the two states. The vibrational information for the ground state is taken from the current job (Freq or Freq=ReadFC), and the vibrational information for the excited state is taken from a checkpoint file, whose name is provided in a separate input section (enclose the path in quotes if it contains internal spaces). The latter will be from a CI-Singles or TD-DFT Freq=SaveNormalModes calculation.

The ReadFCHT option can be added to cause additional input to be read to control these calculations (see below), and the SelFCModes option can be used to select the modes involved. In the latter case, the excited state checkpoint file would typically have been generated with Freq=(SelectNormalModes, SaveNormalModes) with the same modes selected.

If CIS frequencies are to be used with the Herzberg-Teller or Franck-Condon-Herzberg-Teller analysis, the CIS frequencies must be done numerically (Freq=Numer rather than Freq). This is because the transition dipole derivatives are not computed during the analytic force constant evaluation. The corresponding HF frequency calculation on the ground state, which is also required, can be done analytically as usual.

FranckCondon
Use the Franck-Condon method [Sharp64, Doktorov77, Kupka86, Zhixing89, Berger97, Peluso97, Berger98, Borrelli03, Weber03, Coutsias04, Dierksen04, Lami04, Dierksen04a, Dierksen05, Liang05, Jankowiak07, Santoro07, Santoro07a, Barone09] (the implementation is described in [Santoro07, Santoro07a, Santoro08, Barone09]). FC is a synonym for this option. Transitions for ionizations can be analyzed instead of excitations. In this case, the molecule specification corresponds to the neutral form, and the additional checkpoint file named in the input section corresponds to the cation.

HerzbergTeller
Use the Herzberg-Teller method [Herzberg33, Sharp64, Small71, Orlandi73, Lin74, Santoro08] (the implementation is described in [Santoro08]). HT is a synonym for this option.

FCHT
Use the Franck-Condon-Herzberg-Teller method [Santoro08].

Emission
Indicates that emission rather than absorption should be simulated for a Franck-Condon and/or Herzberg-Teller analysis. In this case, within the computation the initial state is the excited state, and the final state is the ground state (although the sources of frequency data for the ground and excited state are as described above: current job=ground state, second checkpoint file=excited state).

ReadFCHT
Read an input section containing parameters for the calculation. Available input options are documented below following the examples. This input section precedes that for ReadAnharmon if both are present

SelectFranckCondonModes
Read an input section selecting which modes are used for differentiation in Franck-Condon analysis. The format of this input section is discussed above. This input section precedes that for SelectAnharmonicModes if both are present, and the modes are specified in the usual Gaussian order (increasing), not the order displayed in the anharmonic output. SelFCModes is a synonym for this option.
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1楼2012-01-04 21:09:38
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zhou2009: 金币+3 2012-06-06 14:13:18
吸收光谱做法和气态计算一样。

发射光谱只能做相同上态向下的跃迁。根据发射光谱强度和吸收光谱强度的公式，把f进行换算，改为新的值，按照吸收光谱的方法做图。

不同上态的跃迁很难放在一张图里，因为上态的布居数可以是任意的比例关系，相当于不同的实验条件。
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Illusionist
beefly《西太平洋大学现代英汉词典》[bi:fli]牛肉一般地
2楼2012-01-04 22:14:50
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Illusionist

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引用回帖:
2楼: Originally posted by beefly at 2012-01-04 22:14:50:
吸收光谱做法和气态计算一样。

发射光谱只能做相同上态向下的跃迁。根据发射光谱强度和吸收光谱强度的公式，把f进行换算，改为新的值，按照吸收光谱的方法做图。

不同上态的跃迁很难放在一张图里，因为上态 ...

安照这么来说的话，step3得到的UV-VIS Spectrum应该就是吸收图谱。那么发射图谱，就应该是在step7得出，也就是说在step7加入Freq= (ReadFC,FC,Emission,ReadFCHT)。但是结果提示 This type of calculation cannot be archived.
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3楼2012-01-05 08:30:01
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Illusionist

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引用回帖:
楼: Originally posted by beefly at 2012-01-04 22:14:50:
吸收光谱做法和气态计算一样。

发射光谱只能做相同上态向下的跃迁。根据发射光谱强度和吸收光谱强度的公式，把f进行换算，改为新的值，按照吸收光谱的方法做图。

不同上态的跃迁很难放在一张图里，因为上态 ...

谢谢
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4楼2012-01-05 08:30:21
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