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liweiyi123456

铁杆木虫 (职业作家)

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虫号: 467835
注册: 2007-11-27
专业: 理论和计算化学

[求助] 求助，用TDDFT的方法计算算圆二色谱，出错，正确的输入

输入文件
%chk=1-conf2.chk
%mem=900mb
%nproc=4
#p  b3lyp/TZPV  TD=(Singlets,NStates=3,Root=1) freq=VCD

0 1

6 0 0.167276 -1.426560 -0.750860
6 0 1.569690 -1.635926 -0.137416
7 0 1.568863 -0.400739 0.460881
6 0 0.337125 0.043524 -0.253408
6 0 0.022678 -1.723938 -2.236000
6 0 0.867282 1.161820 -1.153362
6 0 1.968025 1.801019 -0.275589
6 0 2.633535 0.615235 0.469609
8 0 2.418859 -2.504538 -0.191629
6 0 -0.087887 -3.225288 -2.528918
8 0 -1.222955 -1.199990 -2.727784
6 0 -2.117388 -2.290836 -3.043177
8 0 -1.497633 -3.455113 -2.493137
6 0 -2.256603 -2.405381 -4.558966
6 0 -3.448721 -2.076202 -2.347503
1 0 -0.607262 -1.961536 -0.192467
1 0 -0.450274 0.392286 0.419042
1 0 0.836837 -1.271485 -2.808832
1 0 0.096625 1.875333 -1.445696
1 0 2.691639 2.371952 -0.858527
1 0 1.515618 2.480196 0.451022
1 0 2.933535 0.879844 1.484251
1 0 3.507480 0.226078 -0.058746
1 0 0.381911 -3.852187 -1.772786
1 0 0.328784 -3.470345 -3.511238
1 0 -1.288008 -2.592467 -5.024218
1 0 -2.933224 -3.222812 -4.813611
1 0 -2.659317 -1.477611 -4.968049
1 0 -3.913204 -1.157049 -2.706458
1 0 -4.122216 -2.908936 -2.555942
1 0 -3.297761 -2.000592 -1.270894
1 0 1.312689 0.752242 -2.063589

输出
******************************************
Gaussian 09:  EM64L-G09RevB.01 12-Aug-2010
            15-Jan-2013
******************************************
%chk=1-conf1.chk
%mem=900mb
%nproc=4
Will use up to 4 processors via shared memory.
-------------------------------------------------
#p freq b3lyp/TZPV TD=(Singlets,NStates=3,Root=1)
-------------------------------------------------
QPErr --- A syntax error was detected in the input line.
#p freq b3lyp/TZPV TD=(Singlets,NStates=
            '
Last state="GCL"
TCursr= 1046 LCursr= 14
Error termination via Lnk1e in /home/lwy/g09/l1.exe at Tue Jan 15 22:46:42 2013.
Job cpu time:  0 days  0 hours  0 minutes  0.1 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
请教正确的作业该如何编？

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