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[交流] 【求助】g09 TD优化激发态错误 You need to solve for more vectors....

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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