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[求助] TDDFT优化结构，总显示错误。

TDDFT优化结构，总显示错误。这是我的输入文件，用基态优化好的坐标做的，请看：%nproc=2
%mem=2000MW
%chk=HP6-60-td-opt.chk
#p b3lyp/6-311++g(d,p) td(nstate=20,singlets,root=2)  Opt=(MaxStep=10)

HP6-60-td-opt

0 2
C                1.09085900 0.24298800 0.57027600
H                1.82201800 0.96529500 0.95422100
H                0.71487100 -0.35103400 1.41184900
C                -0.06437900 0.97297500 -0.09426300
H                -0.46951500 1.71795900 0.59812900
H                0.30537600 1.50926600 -0.97499900
C                -1.19138700 0.02456300 -0.52408000
H                -0.75824200 -0.78825700 -1.14717800
H                -1.92512200 0.51604700 -1.18702500
O                1.69359700 -0.60326400 -0.41705300
H                2.33159300 -1.18115200 0.01110500
O                -1.82253900 -0.62564600 0.49484000

但是总显示这样的错误：
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2 NPass= 1 NMax= 40.
CISAX will form 40 AO SS matrices at one time.
NMat= 40 NSing= 40.
Root    1 not converged, maximum delta is 0.907364172178604
New state    2 was old state    5
Root    2 not converged, maximum delta is 0.846749083765264
No map to state    3
No map to state    4
No map to state    5
New state    6 was old state    2
Root    6 not converged, maximum delta is 0.544078537766060
New state    7 was old state    3
Root    7 not converged, maximum delta is 0.582319797925540
No map to state    8
New state    9 was old state    4
Root    9 not converged, maximum delta is 0.288256716542199
No map to state    10
No map to state    11
No map to state    12
No map to state    13
New state    14 was old state    6
Root    14 not converged, maximum delta is 0.765699687616866
No map to state    15
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /usr/local/g09/l914.exe at Mon Oct 21 21:30:28 2013.
Job cpu time:  0 days  1 hours 22 minutes 59.1 seconds.
File lengths (MBytes):  RWF= 124 Int=    0 D2E=    0 Chk=    22 Scr=    1。哪位大侠可以帮我看看怎么回事啊，谢谢啦

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1楼 2013-10-21 22:51:13

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感谢参与，应助指数 +1
gkf高: 金币+2 2013-10-22 09:46:14
太妃糖么么: 金币+10, ★有帮助 2013-10-22 16:54:49

可尝试以下几种方法：
1、继续加大nstates的值；
2、减小maxstep的值；
3、读取基态的chk，或直接优化激发态结构
4、换CAS方法做激发

http://ccl.net/chemistry/resourc ... .003-dir/index.html
这是高斯的官方回复，里面讲得非常详细

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2楼2013-10-22 06:55:55

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