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--- adf:adfmodule [2020/02/06 12:36] – liu.jun
+++ adf:adfmodule [2020/11/12 14:14] (当前版本) – 移除 liu.jun
@@ 行 1: / 行 1: @@
-====== ADF：专注分子、团簇DFT计算[目录]======
-<WRAP group>
-<WRAP half column>
-  * **[[adf:parameters]]**
-  * [[adf:problemsandsol]]
-  * [[https://www.scm.com/doc/ADF/index.html|ADF在线英文手册]]
-</WRAP>
-<WRAP half column>
-  * [[adf:adffiles]]
-  * [[adf:howtoreadlogfile]]
-  * [[adf:howtoreadout]]
-</WRAP>
-</WRAP>
-------
-===基态===
-<WRAP group>
-<WRAP half column>
-  * [[adf:PESwithLineartransit]]
-  * [[adf:TSSexample]]
-  * [[adf:IRCofADF]]
-  * [[adf:isotopnormalcalculation]]
-  * [[adf:isotop]]
-  * [[adf:chargepartition]]
-  * [[adf:densityatneuc]]
-  * [[adf:HOMOLUMO]]
-  * [[adf:geoopt]]
-  * [[adf:geooptforbigsystem]]
-  * [[adf:restrictopt]]
-  * [[adf:IR]]
-  * [[adf:transrate]]
-  * [[http://www.scm.com/wp-content/uploads/Videos/ChargeTransferIntegralsWithADF.mp4|如何计算分子间的转移积分、电子迁移率、空穴迁移率视频教程（英文）]]
-  * [[adf:FDEtrans]]
-  * [[http://www.scm.com/wp-content/uploads/Videos/ChargeMobilitiesWithFDE.wmv|FDE方法计算分子间电子、空穴转移有关的转移激发能视频教程（英文）]]
-  * [[adf:CDDofgs]]
-  * [[adf:couplingfrags]]
-  * [[adf:eledensity]]
-  * [[adf:spin-density]]
-  * [[adf:chargeinaminoacid]]
-  * [[adf:NATURALBONDORBITALANALYSIS]]
-  * [[adf:1hnmrwithssc]]
-  * [[adf:NMR-Openshell]]
-  * [[adf:NICS]]
-  * [[adf:QMMM-QUILD]]
-  * [[adf:BSSE]]
-  * [[adf:VCD]]
-  * [[adf:fragmentanalysis]]
-  * [[adf:openshellftagmentanalysis_new]]
-  * [[adf:nocv-disdinguishbonding]]
-  * [[adf:NOCV_ADF]]
-  * [[adf:CDA]]
-  * [[https://www.scm.com/wp-content/uploads/Videos/ETS-NOCV.mp4|ETS-NOCV功能视频教程（英文）]]
-  * [[adf:3D-RISM]]
-  * [[adf:changeofGibbs]]
-  * [[adf:cosmo]]
-  * [[adf:freeenergyofsolvation]]
-  * [[adf:raman]]
-  * [[adf:atomiccharge]]
-  * [[adf:ESR_EPR]]
-  * [[adf:DFTMD-ADF]]
-  * [[adf:bondingenergy]]
-  * [[adf:bondoder]]
-  * [[adf:dipolemoment]]
-  * [[adf:inductiondipole]]
-  * [[adf:inductionforce]]
-  * [[adf:sfo-overlap]]
-  * [[adf:hyperpolarization]]
-  * [[adf:SRtoSOC]]
-  * [[adf:potential]]
-  * [[adf:FUKUI]]
-  * [[adf:ssc]]
-  * [[adf:nci]]
-  * [[adf:analysiswithNBO]]
-  * [[adf:bondpath]]
-  * [[adf:ELFatBCPs]]
-  * [[adf:ELF]]
-  * [[adf:mullikenpop]]
-</WRAP>
-<WRAP half column>
-  * [[adf:densitylaplace]]
-  * [[adf:gradientofenergy]]
-  * [[adf:mbh]]
-  * [[adf:monovsdimmer]]
-  * [[adf:aromaticity]]
-  * [[adf:spinor]]
-  * [[adf:valuealongline]]
-  * [[adf:dielec]]
-===垂直跃迁、简单激发、拉曼、ECD、XANES、NEXAFS===
-  * [[adf:energyofexcitedstates]]
-  * [[adf:poltddft]]
-  * [[adf:transitiondipolemoment]]
-  * [[adf:uv_rel]]
-  * [[adf:uv_soc]]
-  * [[adf:NTO]]
-  * [[adf:CDDofexcitedstate]]
-  * [[adf:CT_AT]]
-  * [[adf:splitoftriplet]]
-  * [[adf:exciteddipolemoment]]
-  * [[adf:excitationofinnerelectrons]]
-  * [[adf:Xrayabsorption]]
-  * [[adf:xps]]
-  * [[adf:Propylacetoneinwater]]
-  * [[adf:Propylacetoneincosmowater]]
-  * [[adf:SERS]]
-  * [[https://www.scm.com/wp-content/uploads/Videos/SimulatingSERSwithADF.mp4|如何计算表面增强拉曼光谱SERS（英文视频教程）]]
-  * [[adf:ecd]]
-  * [[adf:nexafs_xanes]]
-  * [[https://www.scm.com/wp-content/uploads/Videos/Optical_Xray_Absorption_Spectra_ADF.mp4|X射线吸收谱视频教程（英文）]]
-  * [[adf:spin-flip]]
-  * [[adf:basicoperation_lfdft]]
-  * [[adf:LFDFT]]
-  * [[https://www.scm.com/wp-content/uploads/Videos/LFDFT_pcWLEDs.mp4|LFDFT视频教程（英文）]]
-  * [[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）]]
-===系间窜跃===
-  * [[adf:socmatrix]]
-  * [[adf:groundstateS-T]]
-  * [[adf:TADF_OLED]]
-===激发态结构、过渡态、频率===
-  * [[adf:t1opt]]
-  * [[adf:geooptoftri]]
-  * [[adf:geooptofsinglet]]
-  * [[adf:geooptofsinglet_rel]]
-  * [[adf:geooptofsoc]]
-  * [[adf:freqofexcitedstates]]
-  * [[adf:freqoftn]]
-  * [[adf:TSSofexcitedstate]]
-===光发射===
-  * [[adf:emissionofpho]]
-  * [[adf:emissionofFlu]]
-  * [[adf:Vibrationally_resolved_electronic_spectra]]
-  * [[adf:XES]]
-===建模===
-  * {{ :adf:creatmolecule.rar |AMS的基本建模功能（视频） }}
-  * [[adf:1000atomsball]]
-  * [[adf:creatsubstitutes]]
-===优化RSH泛函===
-  * [[adf:optimizeRSH]]
-</WRAP>
-</WRAP>

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