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偉明鐵桿木蟲 (著名寫手)
探索者
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[求助]
如何計算團(tuán)簇VDE以便與光電子能譜實驗的VDE對比
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我前段時間主要是用高斯做團(tuán)簇的計算，最近看到幾篇文章都是計算了陰離子的VDE，有的是為了以后的實驗可以對比，有的直接是跟實驗VDE對比。我之前算過超堿的VDE，只是做個差就得到了，就是OVGF方法也是只得到一個數(shù)值，但是文獻(xiàn)里都用了兩種TD-DFT, OVGF算法，并得到了多個數(shù)值，與實驗波譜對應(yīng)比較，如下，哪位高手算過指點一下，感激不盡�。。�！懇請各位幫忙，謝謝！ 未命名.jpg 未命名2.jpg 未命名3.jpg 未命名5.jpg |
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偉明
鐵桿木蟲 (著名寫手)
探索者
- 應(yīng)助: 3 (幼兒園)
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我好像明白一點 上面?zhèn)�給的TD是以前算的TD 我這里給你粘一個小團(tuán)簇的基態(tài)的電子組態(tài)，您看這是什么樣的組態(tài)。多謝了 Orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") Beta Orbitals: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") The electronic state is 2-A". |
8樓2013-03-30 14:38:01
偉明
鐵桿木蟲 (著名寫手)
探索者
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2樓2013-03-22 15:33:48
★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
偉明: 金幣+3, ★★★很有幫助, 多謝指點 2013-03-22 16:21:20
gmy1990: 金幣+2 2013-03-22 18:52:13
感謝參與，應(yīng)助指數(shù) +1
偉明: 金幣+3, ★★★很有幫助, 多謝指點 2013-03-22 16:21:20
gmy1990: 金幣+2 2013-03-22 18:52:13
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本帖內(nèi)容被屏蔽 |
3樓2013-03-22 16:08:11
偉明
鐵桿木蟲 (著名寫手)
探索者
- 應(yīng)助: 3 (幼兒園)
- 金幣: 7016.2
- 散金: 1417
- 紅花: 9
- 帖子: 2449
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- 蟲號: 1098379
- 注冊: 2010-09-14
- 性別: GG
- 專業(yè): 理論和計算化學(xué)
|
多謝多謝 還有個問題就是基態(tài)的電子組態(tài)怎么確定啊 能告訴我怎么得到這個基態(tài)的電子組態(tài)嗎 還有就是從td計算看出從哪個軌道到哪個軌道的躍遷，然后怎么確定是該激發(fā)態(tài)是哪種電子組態(tài)呢？您結(jié)合下面這個輸出給我說說唄？ Excited State 1: Singlet-A' 2.3308 eV 531.95 nm f=0.3295 93 -> 94 0.65708 93 -> 96 0.16767 93 -> 97 -0.12848 93 ->104 0.12124 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1100.00366379 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A" 2.3482 eV 527.99 nm f=0.3132 93 -> 95 0.67574 93 -> 99 -0.16308 93 ->103 0.15055 |
4樓2013-03-22 16:19:13
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