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伟明铁杆木虫 (著名写手)
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[求助]
如何计算团簇VDE以便与光电子能谱实验的VDE对比
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我前段时间主要是用高斯做团簇的计算，最近看到几篇文章都是计算了阴离子的VDE，有的是为了以后的实验可以对比，有的直接是跟实验VDE对比。我之前算过超碱的VDE，只是做个差就得到了，就是OVGF方法也是只得到一个数值，但是文献里都用了两种TD-DFT, OVGF算法，并得到了多个数值，与实验波谱对应比较，如下，哪位高手算过指点一下，感激不尽！！！！恳请各位帮忙，谢谢！ 未命名.jpg  未命名2.jpg  未命名3.jpg  未命名5.jpg |
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伟明
铁杆木虫 (著名写手)
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2楼2013-03-22 15:33:48
★ ★ ★ ★ ★
感谢参与，应助指数 +1
伟明: 金币+3, ★★★很有帮助, 多谢指点 2013-03-22 16:21:20
gmy1990: 金币+2 2013-03-22 18:52:13
感谢参与，应助指数 +1
伟明: 金币+3, ★★★很有帮助, 多谢指点 2013-03-22 16:21:20
gmy1990: 金币+2 2013-03-22 18:52:13
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3楼2013-03-22 16:08:11
伟明
铁杆木虫 (著名写手)
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多谢多谢 还有个问题就是基态的电子组态怎么确定啊 能告诉我怎么得到这个基态的电子组态吗 还有就是从td计算看出从哪个轨道到哪个轨道的跃迁，然后怎么确定是该激发态是哪种电子组态呢？您结合下面这个输出给我说说呗？ 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楼2013-03-22 16:19:13
伟明
铁杆木虫 (著名写手)
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5楼2013-03-25 07:42:28
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6楼2013-03-29 07:59:18
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7楼2013-03-29 14:31:23
伟明
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我好像明白一点 上面个给的TD是以前算的TD 我这里给你粘一个小团簇的基态的电子组态，您看这是什么样的组态。多谢了 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楼2013-03-30 14:38:01
★ ★
伟明: 金币+2, ★★★★★最佳答案, 电子组态我会写了 多谢 2013-03-31 14:25:37
伟明: 金币+2, ★★★★★最佳答案, 电子组态我会写了 多谢 2013-03-31 14:25:37
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9楼2013-03-30 17:35:20
伟明
铁杆木虫 (著名写手)
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10楼2013-03-31 14:28:37