两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
adf:adfmodule2020 [2023/11/27 18:06] – liu.jun | adf:adfmodule2020 [2024/04/24 22:48] (当前版本) – [ADF:分子、团簇DFT计算] liu.jun |
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| ~~NOTOC~~ |
====== ADF:分子、团簇DFT计算====== | ====== ADF:分子、团簇DFT计算====== |
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<WRAP group> | <WRAP group> |
<WRAP half column> | <WRAP half column> |
* [[adf:howtoreadlogfile]] | * [[adf:howtoreadlogfile]] |
* [[adf:howtoreadout]] | * [[adf:howtoreadout]] |
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</WRAP> | </WRAP> |
</WRAP> | </WRAP> |
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------ | ------ |
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* [[adf:eledensity2020]] | * [[adf:eledensity2020]] |
* [[adf:spin-density2020]] | * [[adf:spin-density2020]] |
| * [[adf:calculates-squared]] |
* [[adf:BSSE2020]] | * [[adf:BSSE2020]] |
* [[adf:CDA2020]] | * [[adf:CDA2020]] |
* [[adf:vandervaarssurfacepotential]] | * [[adf:vandervaarssurfacepotential]] |
* [[adf:chargeinaminoacid2020]] | * [[adf:chargeinaminoacid2020]] |
| * [[adf:NLMONBOpic]] |
* [[adf:bondpath]] | * [[adf:bondpath]] |
* [[adf:ELFatBCPs2020]] | * [[adf:ELFatBCPs2020]] |
* [[adf:electrophilicity_nucleophilicity2020]] | * [[adf:electrophilicity_nucleophilicity2020]] |
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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==== |
* [[adf:fragmentanalysis2020]] | |
* [[adf:openshellftagmentanalysis_new2020]] | |
* [[adf:nocv-disdinguishbonding2020]] | |
* [[adf:NOCV_ADF2020]] | |
* [[adf:splitofdf]] | |
* [[adf:bondingenergy]] | |
* [[adf:bondoder2020]] | |
* [[adf:CDDofgs2020]] | |
* [[adf:couplingfrags2020]] | |
* [[adf:monovsdimmer]] | |
====1.4 核磁NMR、ESR、穆斯保尔、VCD、拉曼与共振拉曼==== | |
* [[adf:NMRchemicalshift2020]] | * [[adf:NMRchemicalshift2020]] |
* [[adf:nmrforopenshell]] | * [[adf:nmrforopenshell]] |
* [[adf:raman2020]] | * [[adf:raman2020]] |
* [[adf:resonanceraman2020]] | * [[adf:resonanceraman2020]] |
| * [[adf:SERS2020]] |
====1.5 载流子迁移==== | ====1.4 载流子迁移==== |
* [[adf:transrate2020]] | * [[adf:transrate2020]] |
* [[adf:FDEtrans2020]] | * [[adf:FDEtrans2020]] |
* [[http://www.scm.com/wp-content/uploads/Videos/ChargeMobilitiesWithFDE.wmv|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)]] | * [[http://www.scm.com/wp-content/uploads/Videos/ChargeMobilitiesWithFDE.wmv|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==== |
* [[adf:cosmo2020]] | * [[adf:cosmo2020]] |
* [[adf:changeofGibbs2020]] | * [[adf:changeofGibbs2020]] |
* [[https://www.scm.com/doc/Tutorials/StructureAndReactivity/3drism.html|超越连续溶剂化模型的溶剂化:3D-RISM(英文教程)]] | * [[https://www.scm.com/doc/Tutorials/StructureAndReactivity/3drism.html|超越连续溶剂化模型的溶剂化:3D-RISM(英文教程)]] |
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====1.7 非线性光学==== | ====1.6 非线性光学==== |
* [[adf:hyperpolarization]] | * [[adf:hyperpolarization]] |
* [[adf:tpa2019]] | * [[adf:tpa2019]] |
* [[https://www.scm.com/doc/Tutorials/Advanced/ADF_DIMQM_PETPA.html?utm_source=newsletter&utm_medium=email&utm_campaign=Feb2019#plasmon-enhanced-two-photon-absorption|等离激元增强双光子吸收(英文教程)]] | * [[https://www.scm.com/doc/Tutorials/Advanced/ADF_DIMQM_PETPA.html?utm_source=newsletter&utm_medium=email&utm_campaign=Feb2019#plasmon-enhanced-two-photon-absorption|等离激元增强双光子吸收(英文教程)]] |
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<WRAP half column> | <WRAP half column> |
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=====二、激发态===== | |
| =====二、化学键、相互作用分析===== |
| * [[adf:fragmentanalysis2020]] |
| * [[adf:openshellftagmentanalysis_new2020]] |
| * [[adf:nocv-disdinguishbonding2020]] |
| * [[adf:NOCV_ADF2020]] |
| * [[adf:splitofdf]] |
| * [[adf:bondingenergy]] |
| * [[adf:bondoder2020]] |
| * [[adf:CDDofgs2020]] |
| * [[adf:couplingfrags2020]] |
| * [[adf:monovsdimmer]] |
| * [[adf:IQA2023]] |
| * [[adf:pyFrag]] |
| =====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==== |
* [[adf:energyofexcitedstates2020]] | * [[adf:energyofexcitedstates2020]] |
* [[adf:CT_AT2020]] | * [[adf:CT_AT2020]] |
* [[adf:splitoftriplet2020]] | * [[adf:splitoftriplet2020]] |
* [[https://www.scm.com/doc/Tutorials/OpticalPropertiesElectronicExcitations/BSE.html|使用GW方法精确计算三重态-单重态能级差值]] | |
* [[adf:exciteddipolemoment2020]] | * [[adf:exciteddipolemoment2020]] |
* [[adf:xps2020]] | * [[adf:xps2020]] |
* [[adf:Propylacetoneinwater2020]] | * [[adf:Propylacetoneinwater2020]] |
* [[adf:Propylacetoneincosmowater]] | * [[adf:Propylacetoneincosmowater]] |
* [[adf:SERS2020]] | |
* [[adf:ecd]] | * [[adf:ecd]] |
* [[adf:excitationofinnerelectrons2020]] | * [[adf:excitationofinnerelectrons2020]] |
* [[adf:LFDFT2020]] | * [[adf:LFDFT2020]] |
* [[https://www.scm.com/wp-content/uploads/Videos/LFDFT_pcWLEDs.mp4|LFDFT视频教程(英文)]] | * [[https://www.scm.com/wp-content/uploads/Videos/LFDFT_pcWLEDs.mp4|LFDFT视频教程(英文)]] |
| * [[adf:iscrate]] |
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====2.2 系间窜跃==== | ====2.2 系间窜跃==== |
* [[adf:mecp]] | * [[adf:mecp]] |
* [[https://www.scm.com/doc/Tutorials/OpticalPropertiesElectronicExcitations/SpinOrbitCoupled_CD.html|使用CD、CPL计算自旋禁电子跃迁]] | * [[https://www.scm.com/doc/Tutorials/OpticalPropertiesElectronicExcitations/SpinOrbitCoupled_CD.html|使用CD、CPL计算自旋禁电子跃迁]] |
| * [[adf:gwbse]] |
====2.3 激发态结构、过渡态、频率==== | ====2.3 激发态结构、过渡态、频率==== |
* [[adf:t1opt]] | * [[adf:t1opt]] |
* [[adf:XES2020]] | * [[adf:XES2020]] |
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=====三、建模===== | =====四、其他===== |
| * [[adf:optimizersh2020]] |
| * [[adf:pesexploration]] |
| * [[adf:pesexploration2]] |
| * [[adf:acereactionnetwork]] |
| =====五、建模===== |
* {{ :adf:creatmolecule.rar |AMS的基本建模功能(视频):新版AMS加氢快捷键由Ctrl h 改为Ctrl e}} | * {{ :adf:creatmolecule.rar |AMS的基本建模功能(视频):新版AMS加氢快捷键由Ctrl h 改为Ctrl e}} |
* [[adf:1000atomsball]] | * [[adf:1000atomsball]] |
* [[adf:buildsymmetricmolecle|利用点群创建高对称分子]] | * [[adf:buildsymmetricmolecle|利用点群创建高对称分子]] |
* [[adf:crystalmols]] | * [[adf:crystalmols]] |
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=====四、其他===== | |
* [[adf:optimizersh2020]] | |
</WRAP> | </WRAP> |
</WRAP> | </WRAP> |