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adf:adfmodule2020 [2024/02/22 15:02] – [ADF:分子、团簇DFT计算] liu.jun | adf:adfmodule2020 [2024/08/10 12:09] (当前版本) – liu.jun | ||
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- | ====== | + | ====== 分子体系的量子化学计算:ADF |
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====1.2 化学反应==== | ====1.2 化学反应==== | ||
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- | ====1.3 化学键、相互作用分析==== | + | ====1.3 核磁NMR、ESR、VCD、拉曼与共振拉曼==== |
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- | ====1.4 核磁NMR、ESR、VCD、拉曼与共振拉曼==== | + | |
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- | ====1.5 载流子迁移==== | + | ====1.4 载流子迁移==== |
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- | * [[http://www.scm.com/wp-content/uploads/ | + | * [[https://www.bilibili.com/video/BV1kH4y1w7CG|FDE方法计算分子间电子、空穴转移,相关在位能site energy、激发能Excitation energy(英文视频,含理论讲解)]] |
* [[adf:DRF]] | * [[adf:DRF]] | ||
- | ====1.6 溶剂化==== | + | ====1.5 溶剂化==== |
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- | ====1.7 非线性光学==== | + | ====1.6 非线性光学==== |
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<WRAP half column> | <WRAP half column> | ||
- | =====二、激发态===== | + | |
+ | =====二、化学键、相互作用分析===== | ||
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+ | =====三、激发态===== | ||
====2.1 垂直跃迁、简单激发、拉曼、ECD、XANES、NEXAFS==== | ====2.1 垂直跃迁、简单激发、拉曼、ECD、XANES、NEXAFS==== | ||
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====2.2 系间窜跃==== | ====2.2 系间窜跃==== | ||
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====2.3 激发态结构、过渡态、频率==== | ====2.3 激发态结构、过渡态、频率==== | ||
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- | =====三、其他===== | + | =====四、其他===== |
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- | =====四、建模===== | + | =====五、建模===== |
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