荧光 磷光 紫外等计算帖子.doc

三线态结构优化的输入？%chk=4-TDDFT.chk%mem=8GB%nproc=8%nproclinda=1#p opt b3lyp/lanl2dz td(nstates=3,direct,root=1,triplet)4-TDDFT0 1IrO 1 B1O 1 B2 2 A1C 2 B3 1 A2 3 D1本文来自: 小木虫论坛 /bbs/viewthread.php?tid=2260291三线态结构优化的输入？输入文件：%chk=6-cis.chk%mem=8GB%nproc=8%nproclinda=1#p opt cis(nstate=2,root=1,triplet)/lanl2dz SCF=Vshift6-cis0 1 77 0.000000 0.000000 0.876299 8 1.300188 -0.724567 2.464393本文来自: 小木虫论坛 /bbs/viewthread.php?tid=2242973磷光发射？%chk=1.chk%mem=180MW%nproc=1#p td(nstates=5, root=1, triplets) b3lyp/6-31g SCRF(PCM,read,Solvent=dichloromethane)10 1CC 1 B1C 2 B2 1 A1C 3 B3 2 A2 1 D1C 4 B4 3 A3 2 D2C 1 B5 2 A4 3 D3N 4 B6 3 A5 2 D4C 7 B7 4 A6 3 D5C 5 B8 4 A7 3 D6C 8 B9 7 A8 4 D7C 10 B10 8 A9 7 D8C 11 B11 10 A10 8 D9C 12 B12 11 A11 10 D10。输出错误：-Polarizable Continuum Model (PCM)=Model : PCM.Atomic radii : UA0 (Simple United Atom Topological Model).Polarization charges : Total charges.Charge compensation : None.Solution method : Matrix inversion.Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 37. Polyhedra with approx. 70 initial tesserae.Solvent : Dichloromethane, Eps = 8.930000 Eps(inf)= 2.020000 RSolv = 2.270000 Ang.-Excessive number of vertices on a tessera.Error termination via Lnk1e in /opt/cluster/gaussian/g03/l301.exe at Thu Feb 4 20:38:30 2010.Job cpu time: 0 days 0 hours 0 minutes 9.6 seconds.File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 本文来自: 小木虫论坛 /bbs/viewthread.php?tid=1832876/bbs/viewthread.php?tid=2025993/bbs/viewthread.php?tid=2025993/bbs/viewthread.php?tid=2260291/bbs/viewthread.php?tid=2242973/bbs/viewthread.php?tid=1832876/bbs/viewthread.php?tid=1671515/xiaoyuan230231/blog/item/53ad811218aad7d6f7039eb3.html/bbs/viewthread.php?tid=1843570/bbs/viewthread.php?tid=2483830/bbs/viewthread.php?tid=923986有关使用RCIS和TD计算荧光的一些疑问，请高手指正/viewthread.php?tid=149919&highlight=%D3%AB%B9%E2%2B%BC%C6%CB%E3个人见解啊，对于闭壳电子结构分子使用基态优化构型做TD可以得到紫外可见光谱优化第一单重激发态构型可以得到荧光光谱（好像也有S2荧光吧）本文来自: 小木虫论坛 /bbs/viewthread.php?tid=1865664/bbs/viewthread.php?tid=1336645&fpage=0&view=&highlight=&page=1/bbs/viewthread.php?tid=1955319/bbs/viewthread.php?tid=1336645&fpage=0&view=&highlight=&page=1/bbs/viewthread.php?tid=1485188/bbs/viewthread.php?tid=1832876 /bbs/viewthread.ph