标题: gaussian激发态在SMD模型下计算报错请教（在额外的位置添加了一些空穴） [打印本页] 作者Author: BM_LK_ 时间: 2021-5-26 11:08 标题: gaussian激发态在SMD模型下计算报错请教（在额外的位置添加了一些空穴） 各位专家：
向大家请教个问题。
最近利用高斯计算激发态，同时使用SMD隐式溶剂模型，但是想在额外的位置添加一些空穴，高斯做好了基态计算之后，在做激发态计算时报错，报错信息如下：
“Iteration 5 Dimension 60 NMult 50 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.006137766743276
Root 5 not converged, maximum delta is 0.009940183185839
Excitation Energies [eV] at current iteration:
Root 1 : 4.232626570370670 Change is -0.000081933432356
Root 2 : 4.873199011486879 Change is -0.000033650126322
Root 3 : 4.985242659920130 Change is -0.000104523235813
Root 4 : 5.792406256444581 Change is -0.000572213691501
Root 5 : 6.106224685359918 Change is -0.003995413744275
Iteration 6 Dimension 64 NMult 60 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
OrtVc1: Ph=1 IOff= 0 IPass=20 DotMx1= 2.24D-08
OrtVc1: Ph=1 M= 8310 NPass=20 Test1= 2.08D-09 Small= 8.31D-09 VSmall= 1.00D-12
OrtVc1 failed #1.
Error termination via Lnk1e in /usr/g16/l914.exe at Wed May 19 11:47:31 2021.”
输入文件如下：
"#p m062x/6-31g(d) td(nstates=5,root=1) scrf=(smd,solvent=water,read) charge nosymm
Atom number=53
0 1
c -0.00000900 3.57130000 -2.78966400
c -0.00001000 2.26092900 -3.33954300
c -0.00000700 1.13306200 -2.50340200
c -0.00000300 1.30727400 -1.13789900
c -0.00000200 2.64665300 -0.56122600
......