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注册: 2011-09-20
性别: MM
专业: 化工热力学和基础数据

[求助] 激发态不收敛已有1人参与

哪位高手帮忙分析一下算了一个多月激发态不收敛怎么回事？可怜一下我这儿菜鸟。输入输出。文件如下。
%mem=300MW
%chk=qj-yj-j.chk
----------------------------------------------------------------------
#p hf/6-31+g(d) cis(singlets,nstates=5) scrf(pcm,solvent=CH3CN,) opt o
ptcyc=300 maxdisk=20GB
----------------------------------------------------------------------
1/6=300,14=-1,18=20,38=1/1,3;

Excitation Energies [eV] at current iteration:
Root    1 :  ******************** Change is ********************
Root    2 :  ******************** Change is -0.690476853638185
Root    3 :  ******************** Change is  -19.093495357040460
Root    4 :  ******************** Change is  -10.437679531208010
Root    5 :  ******************** Change is -0.663137548774857
Iteration 40 Dimension 186 NMult 18227
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass= 1 NMax= 5.
CISAX will form 5 AO SS matrices at one time.
NMat=  5 NSing=  5.
Root    1 not converged, maximum delta is 0.000004426761591
Root    2 not converged, maximum delta is 0.000002678042030
Root    3 not converged, maximum delta is 0.000008552184413
Root    4 not converged, maximum delta is 0.000004168005380
Root    5 not converged, maximum delta is 0.000008863277956
Excitation Energies [eV] at current iteration:
Root    1 :  ******************** Change is ********************
Root    2 :  ******************** Change is -0.009544533883764
Root    3 :  ******************** Change is -0.026627372422009
Root    4 :  ******************** Change is -0.000769971889430
Root    5 :  ******************** Change is 0.002871452442439
Iteration 41 Dimension 190 NMult 18231
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass= 1 NMax= 4.
CISAX will form 4 AO SS matrices at one time.
NMat=  4 NSing=  4.

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