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Illusionist銀蟲 (正式寫手)
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[求助]
如何做溶劑里溶質(zhì)的吸收和發(fā)射光譜圖（gaussian 09例子的7個(gè)步驟都算完了）
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小弟正在學(xué)習(xí)計(jì)算溶劑效應(yīng)，希望各位老師多多指教： http://www.gaussian.com/g_tech/g_ur/k_scrf.htm gaussian 09例子的7個(gè)步驟都算完了，基本明白每一步的意思。 http://www.gaoyang168.com/bbs/viewthread.php?tid=2826231&fpage=1&page=2 按照這個(gè)貼里的說的，也得到了對應(yīng)的波長，但是不知道怎么畫光譜圖。 小弟有些疑問: 首先， 對于熒光發(fā)射應(yīng)該是step6和7的能量差才對，為什么one must do Freq=(ReadFC,FC,Emission,ReadFCHT) using the checkpoint files for steps 1 and 5。 其次， Emission關(guān)鍵詞里current job=ground state, second checkpoint file=excited state 這個(gè)輸入文件該怎么寫，安裝以下寫法，沒有光譜圖輸出啊······ 那么對應(yīng)的step3和1的能量差是吸收，吸收圖又該怎么做。 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.這是算例部分的說明 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.這是freq關(guān)鍵詞的部分說明 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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吸收光譜做法和氣態(tài)計(jì)算一樣。 發(fā)射光譜只能做相同上態(tài)向下的躍遷。根據(jù)發(fā)射光譜強(qiáng)度和吸收光譜強(qiáng)度的公式，把f進(jìn)行換算，改為新的值，按照吸收光譜的方法做圖。 不同上態(tài)的躍遷很難放在一張圖里，因?yàn)樯蠎B(tài)的布居數(shù)可以是任意的比例關(guān)系，相當(dāng)于不同的實(shí)驗(yàn)條件。 |
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Illusionist
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Illusionist
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