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后一修订版		前一修订版
adf:adfmodule2020 [2023/11/06 18:24] – liu.junadf: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======
 +
 <WRAP group> <WRAP group>
 <WRAP half column> <WRAP half column>
行 11: 行 13:
   * [[adf:howtoreadlogfile]]   * [[adf:howtoreadlogfile]]
   * [[adf:howtoreadout]]   * [[adf:howtoreadout]]
- 
 </WRAP> </WRAP>
 </WRAP> </WRAP>
 +
 ------ ------
-===基态===+
 <WRAP group> <WRAP group>
 <WRAP half column> <WRAP half column>
 +=====一、基态=====
 +====1.1 基态电子密度与电子态分析====
 +  * [[adf:SRtoSOC2020]]
 +  * [[adf:HOMOLUMO2020]]
 +  * [[adf:GWIPEA]]
 +  * [[adf:QMMM2020]]
 +  * [[adf:densityatneuc2020]]
 +  * [[adf:isotopnormalcalculation2020]]
 +  * [[adf:chargepartition]]
 +  * [[adf:eledensity2020]]
 +  * [[adf:spin-density2020]]
 +  * [[adf:calculates-squared]]
 +  * [[adf:BSSE2020]]
 +  * [[adf:CDA2020]]
 +  * [[adf:atomiccharge2020]]
 +  * [[adf:DFTMD-ADF2020]]
 +  * [[adf:dipolemoment]]
 +  * [[adf:ELF]]
 +  * [[adf:densitylaplace]]
 +  * [[adf:gradientofenergy2020]]
 +  * [[adf:aromaticity]]
 +  * [[adf:spinor2020]]
 +  * [[adf:valuealongline2020]]
 +  * [[adf:dielec2020]]
 +  * [[adf:potential2020]]
 +  * [[adf:nci2020]]
 +  * [[adf:vandervaarssurfacepotential]]
 +  * [[adf:chargeinaminoacid2020]]
 +  * [[adf:NLMONBOpic]]
 +  * [[adf:bondpath]]
 +  * [[adf:ELFatBCPs2020]]
 +====1.2 化学反应====
   * [[adf:geoopt2020]]   * [[adf:geoopt2020]]
   * [[adf:geooptforbigsystem2020]]   * [[adf:geooptforbigsystem2020]]
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   * [[adf:potentialofREOD]]   * [[adf:potentialofREOD]]
   * [[adf:IRCofADF2020]]   * [[adf:IRCofADF2020]]
-  * [[adf:isotopnormalcalculation2020]] 
-  * [[adf:chargepartition]] 
-  * [[adf:cosmo2020]] 
-  * [[adf:densityatneuc2020]] 
-  * [[adf:HOMOLUMO2020]] 
-  * [[adf:GWIPEA]] 
   * [[adf:IR2020]]   * [[adf:IR2020]]
-  * [[adf:transrate2020]] +  * [[adf:mbh2020]] 
-  * [[adf:FDEtrans2020]] +  * [[adf:FUKUI2020]] 
-  * [[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:hybrid2020]] 
-  * [[adf:CDDofgs2020]] +  * [[https://www.scm.com/doc/Tutorials/ElectronicStructureModelHamiltonians/DRF_and_QMFQ.html|QM/MM with polarizable force fields]] 
-  * [[adf:couplingfrags2020]] +  * [[adf:changeofGibbs2020]] 
-  * [[adf:eledensity2020]] +  * [[adf:electrophilicity_nucleophilicity2020]] 
-  * [[adf:spin-density2020]]+ 
 +====1.3 核磁NMR、ESR、VCD、拉曼与共振拉曼====
   * [[adf:NMRchemicalshift2020]]   * [[adf:NMRchemicalshift2020]]
   * [[adf:nmrforopenshell]]   * [[adf:nmrforopenshell]]
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   * [[adf:analysiswithNBO2020]]   * [[adf:analysiswithNBO2020]]
   * [[adf:NICS2020]]   * [[adf:NICS2020]]
-  * [[adf:QMMM2020]] +  * [[adf:ssc2020]] 
-  * [[https://www.scm.com/doc/Tutorials/ElectronicStructureModelHamiltonians/DRF_and_QMFQ.html|QM/MM with polarizable force fields]] +  * [[adf:ESR_EPR]]
-  * [[adf:hybrid2020]] +
-  * [[adf:BSSE2020]]+
   * [[adf:VCD2020]]   * [[adf:VCD2020]]
   * [[adf:VCDanalysis2020]]   * [[adf:VCDanalysis2020]]
-  * [[adf:fragmentanalysis2020]] +  * [[adf:raman2020]] 
-  * [[adf:openshellftagmentanalysis_new2020]] +  * [[adf:resonanceraman2020]] 
-  * [[adf:nocv-disdinguishbonding2020]] +  * [[adf:SERS2020]] 
-  * [[adf:NOCV_ADF2020]] +====1.4 载流子迁移==== 
-  * [[adf:splitofdf]] +  * [[adf:transrate2020]] 
-  * [[adf:CDA2020]] +  * [[adf:FDEtrans2020]] 
-  * [[adf:bondingenergy]] +  * [[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:bondoder2020]]+  * [[adf:DRF]] 
 +====1.5 溶剂化==== 
 +  * [[adf:cosmo2020]] 
 +  * [[adf:changeofGibbs2020]] 
 +  * [[adf:freeenergyofsolvation2020]]
   * [[adf:3D-RISM2020]]   * [[adf:3D-RISM2020]]
   * [[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)]]
-  * [[adf:changeofGibbs2020]] + 
-  * [[adf:freeenergyofsolvation2020]] +====1.6 非线性光学====
-  * [[adf:raman2020]] +
-  * [[adf:resonanceraman2020]] +
-  * [[adf:atomiccharge2020]] +
-  * [[adf:ESR_EPR]] +
-  * [[adf:DFTMD-ADF2020]] +
-  * [[adf:dipolemoment]]+
   * [[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）]]
-  * [[adf:SRtoSOC2020]] 
-  * [[adf:potential2020]] 
-  * [[adf:FUKUI2020]] 
-  * [[adf:electrophilicity_nucleophilicity2020]] 
-  * [[adf:ssc2020]] 
-  * [[adf:nci2020]] 
-  * [[adf:vandervaarssurfacepotential]] 
-  * [[adf:chargeinaminoacid2020]] 
-  * [[adf:bondpath]] 
-  * [[adf:ELFatBCPs2020]] 
  
  
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 <WRAP half column> <WRAP half column>
-  * [[adf:DRF]] + 
-  * [[adf:ELF]] + 
-  * [[adf:densitylaplace]] +=====二、化学键、相互作用分析===== 
-  * [[adf:gradientofenergy2020]] +  * [[adf:fragmentanalysis2020]] 
-  * [[adf:mbh2020]]+  * [[adf:openshellftagmentanalysis_new2020]] 
 +  * [[adf:nocv-disdinguishbonding2020]] 
 +  * [[adf:NOCV_ADF2020]] 
 +  * [[adf:splitofdf]] 
 +  * [[adf:bondingenergy]] 
 +  * [[adf:bondoder2020]] 
 +  * [[adf:CDDofgs2020]] 
 +  * [[adf:couplingfrags2020]]
   * [[adf:monovsdimmer]]   * [[adf:monovsdimmer]]
-  * [[adf:aromaticity]] +  * [[adf:IQA2023]] 
-  * [[adf:spinor2020]] +  * [[adf:pyFrag]] 
-  * [[adf:valuealongline2020]] +=====三、激发态===== 
-  * [[adf:dielec2020]] +====2.1 垂直跃迁、简单激发、拉曼、ECD、XANES、NEXAFS====
-===垂直跃迁、简单激发、拉曼、ECD、XANES、NEXAFS===+
   * [[adf:energyofexcitedstates2020]]   * [[adf:energyofexcitedstates2020]]
   * [[adf:poltddft2020]]   * [[adf:poltddft2020]]
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   * [[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]]
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   * [[adf:Propylacetoneinwater2020]]   * [[adf:Propylacetoneinwater2020]]
   * [[adf:Propylacetoneincosmowater]]   * [[adf:Propylacetoneincosmowater]]
-  * [[adf:SERS2020]] 
   * [[adf:ecd]]   * [[adf:ecd]]
   * [[adf:excitationofinnerelectrons2020]]   * [[adf:excitationofinnerelectrons2020]]
行 124: 行 143:
   * [[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]]
  
-===系间窜跃===+====2.2 系间窜跃====
   * [[adf:socmatrix2020]]   * [[adf:socmatrix2020]]
   * [[adf:groundstateS-T2020]]   * [[adf:groundstateS-T2020]]
行 133: 行 153:
   * [[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]]
-===激发态结构、过渡态、频率===+  * [[adf:gwbse]] 
 +====2.3 激发态结构、过渡态、频率====
   * [[adf:t1opt]]   * [[adf:t1opt]]
   * [[adf:geooptoftri2020]]   * [[adf:geooptoftri2020]]
行 142: 行 163:
   * [[adf:freqoftn2020]]   * [[adf:freqoftn2020]]
   * [[adf:TSSofexcitedstate]]   * [[adf:TSSofexcitedstate]]
-===光发射===+====2.4 光发射====
   * [[adf:emissionofpho2023]]   * [[adf:emissionofpho2023]]
   * [[adf:emissionofFlu2020]]   * [[adf:emissionofFlu2020]]
   * [[adf:XES2020]]   * [[adf:XES2020]]
  
-===建模=== +=====四、其他===== 
-  * {{ :adf:creatmolecule.rar |AMS的基本建模功能（视频） }}+  * [[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:1000atomsball]]   * [[adf:1000atomsball]]
   * [[adf:creatsubstitutes]]   * [[adf:creatsubstitutes]]
- +  * [[adf:buildsymmetricmolecle|利用点群创建高对称分子]] 
-  * [[adf:optimizersh2020]]+  * [[adf:crystalmols]]
 </WRAP> </WRAP>
 </WRAP> </WRAP>
adf/adfmodule2020.1699266270.txt.gz · 最后更改: 2023/11/06 18:24 由 liu.jun

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