C63H60N2
705 basis functions,  1155 primitive gaussians,   705 cartesian basis functions
   226 alpha electrons      226 beta electrons
這樣的一個(gè)體系沒有對(duì)稱。優(yōu)化第一激發(fā)態(tài)總出錯(cuò):

“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
”

后來改成算100個(gè)激發(fā)態(tài)，nstates=100 還是出錯(cuò)
這是輸入文件
%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


不知道怎么解決
同樣的分子，我用turbomole算 就算一個(gè)激發(fā)態(tài)，就可以順利優(yōu)化成功。 返回小木蟲查看更多