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输入文件关键词：
! PWPB95 D3 def2-TZVPP def2/J def2-TZVPP/C RIJCOSX tightSCF noautostart miniprint nopop noTRAH
%maxcore 2000
%pal nprocs 30 end
%tddft
nroots 10
IROOTMULT TRIPLET
TDA false
printlevel 3
end
* xyz 0 1
C 2.44036000 -1.15457500 -3.52494200
C 3.14754000 -0.88182900 -2.34242100
C 2.49197900 -0.55055200 -1.15555300
C 1.05791800 -0.56189200 -1.13707800
C 0.37955800 -0.79705500 -2.33397600
C 1.06335800 -1.09406200 -3.52474600
C 3.22144000 -0.21392100 0.05065400
C 2.51820800 0.06963600 1.28562000
C 1.08790600 -0.02326500 1.32429900
C 0.35441900 -0.31050500 0.10650500
C 3.19398400 0.44567200 2.44770300
C 2.51651700 0.65635900 3.65990000
C 1.14955400 0.48808800 3.71538400
C 0.44203800 0.15013700 2.54943400
C -1.12211900 -0.33003700 0.12997000
C 4.69925400 -0.17234000 0.02745500
C 5.45349400 -1.03005000 0.84107300
C 6.84132100 -0.98929500 0.83600100
C 7.50899400 -0.09417500 -0.00224700
C 6.77461600 0.76049300 -0.82705000
C 5.38636300 0.72399000 -0.80278900
C -1.84283700 -1.47895900 -0.23103200
C -3.22889800 -1.48478500 -0.22049900
C -3.94821200 -0.33814100 0.14371000
C -3.23661300 0.80654200 0.52501700
C -1.84786300 0.80471600 0.51663500
N 8.92164700 -0.05386400 -0.01618500
C -5.41828200 -0.44203600 0.14090900
N -6.05314000 -1.57727000 0.33109100
C -7.38269900 -1.27318400 0.24282300
C -7.57508500 0.07066800 -0.01987600
N -6.29654200 0.60593400 -0.07750100
C -8.48813800 -2.17436400 0.41083100
C -9.79409900 -1.64552800 0.28760800
C -9.98872000 -0.22621600 -0.04293300
C -8.87854200 0.65048100 -0.21966200
C -11.27918900 0.31104500 -0.21878100
C -11.48151700 1.63146300 -0.56484200
C -10.38382400 2.47555200 -0.76510200
C -9.10342800 1.99103800 -0.59749300
C -8.28162400 -3.53331300 0.70247400
C -9.35784900 -4.37617700 0.87876100
C -10.66126700 -3.86884500 0.76754300
C -10.87153900 -2.53529600 0.47867000
C -5.94379700 1.96773100 -0.31708000
C -6.16036800 2.91520200 0.68217000
C -5.80210000 4.23955000 0.45506200
C -5.22331100 4.60813300 -0.75863800
C -5.00874400 3.65334100 -1.74935900
C -5.37318700 2.32726600 -1.53347300
C 9.70617800 1.08906400 0.13184500
C 11.06746700 0.72201100 0.06706000
C 11.10514200 -0.71211200 -0.13203100
C 9.76509200 -1.15214800 -0.17685600
C 12.14097300 -1.63574500 -0.28604900
C 11.82658200 -2.97166000 -0.48752000
C 10.48845500 -3.38893500 -0.54697800
C 9.44008700 -2.49172100 -0.39672600
C 9.31317900 2.40945700 0.35653500
C 10.31400200 3.36216800 0.49085100
C 11.67152300 3.01740600 0.41210000
C 12.05413800 1.70013700 0.20609800
H 2.98555400 -1.40412200 -4.42905400
H 4.23008400 -0.93279100 -2.35412000
H -0.70296900 -0.75142100 -2.34812300
H 0.49993000 -1.28122400 -4.43284700
H 4.26910000 0.57912100 2.41697400
H 3.07764500 0.94029400 4.54393400
H 0.61172600 0.62071200 4.64820800
H -0.63230400 0.01903100 2.60583000
H 4.93663500 -1.72947600 1.49170700
H 7.41876000 -1.64121100 1.48391600
H 7.30048900 1.44286300 -1.48750000
H 4.81711700 1.39304000 -1.44158500
H -1.29949600 -2.37473500 -0.51748900
H -3.78335600 -2.37833200 -0.48580800
H -3.75661200 1.70312400 0.84107500
H -1.30817700 1.69991000 0.81149000
H -12.14696900 -0.32408200 -0.08977500
H -12.49106300 2.00801500 -0.69231100
H -10.53464400 3.50959800 -1.05757900
H -8.26456700 2.65135300 -0.77438000
H -7.25959100 -3.88796300 0.78711700
H -9.19934300 -5.42565200 1.10501700
H -11.51254700 -4.52688800 0.90927800
H -11.89289100 -2.18212300 0.40260100
H -6.61066000 2.60174500 1.61903600
H -5.96949900 4.98309000 1.22707000
H -4.93997400 5.64104800 -0.93174300
H -4.55865600 3.94039800 -2.69377000
H -5.21613300 1.56646300 -2.29091900
H 13.17596500 -1.30876000 -0.25319300
H 12.61950200 -3.70185300 -0.60790000
H 10.26490500 -4.43694700 -0.71868800
H 8.40782800 -2.81834200 -0.45777000
H 8.26587800 2.67990800 0.43379700
H 10.03696000 4.39682000 0.66589400
H 12.42622900 3.78870000 0.52155500
H 13.10467600 1.42931500 0.15842300
*按照orca计算单点能出错求助 - 量子化学 (Quantum Chemistry) - 计算化学公社 (keinsci.com)帖子的解决方法加入了noTRAH，还是报，如下：
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 1]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 27]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 12]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 18]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 22]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 16]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 28]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 0]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 8]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 2]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 10]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 26]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 4]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 6]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 20]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 24]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 14]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 7]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 9]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 23]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 15]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 21]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 25]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 29]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 3]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 5]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 11]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 13]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 17]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 19]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[57447,1],1]
Exit code: 55
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
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发表于 Post on 2023-5-14 20:56:31
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发表于 Post on 2023-5-14 23:01:06
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