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【求助】g09 TD优化激发态错误 You need to solve for more vectors....
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C63H60N2 705 basis functions, 1155 primitive gaussians, 705 cartesian basis functions 226 alpha electrons 226 beta electrons 这样的一个体系没有对称。优化第一激发态总出错: “Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 20 NMult 20 CISAX will form 20 AO SS matrices at one time. New state 1 was old state 3 New state 2 was old state 7 New state 3 was old state 6 New state 4 was old state 2 New state 5 was old state 9 New state 6 was old state 1 New state 7 was old state 5 New state 8 was old state 4 New state 9 was old state 8 Iteration 2 Dimension 40 NMult 40 No map to state 2 New state 3 was old state 2 No map to state 4 New state 5 was old state 3 No map to state 6 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /home/qin/g09/l914.exe at Thu Oct 22 16:20:33 2009. Job cpu time: 1 days 2 hours 27 minutes 16.0 seconds. File lengths (MBytes): RWF= 4597 Int= 0 D2E= 0 Chk= 501 Scr= 1 ” 后来改成算100个激发态，nstates=100 还是出错 这是输入文件 %chk=tfe-b3lyp-631gd.chk %mem=1200mw %nprocshared=8 # opt b3lyp/3-21g TD(Nstates=100,root=1) SCRF=(Solvent=TetraHydroFuran) geom=allcheck guess=read 不知道怎么解决 同样的分子，我用turbomole算 就算一个激发态，就可以顺利优化成功。 |
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