各位老师好，! PWPB95 D3 def2-TZVPP def2/J def2-TZVPP/C TightSCF RIJCOSX
%maxcore 1000
%pal nprocs 8 end
%cpcm
smd true
SMDsolvent "DiMethylSulfoxide"
end
%tddft
nroots 20
tda false
printlevel 3
end
* xyz 0 1
C 1.32626500 -2.40711300 -0.27338400
C 0.70086000 -1.18437800 -0.36106600
C 1.42361500 -0.00343700 -0.10493500
C 2.79549900 -0.07985300 0.24401000
C 3.40485700 -1.35030400 0.32416400
C 2.68354200 -2.48914700 0.06953000
H 0.75558500 -3.30644000 -0.47147500
C 0.79526200 1.25306100 -0.19512600
C 3.49860700 1.11766300 0.49660800
H 4.45489900 -1.41035400 0.59072100
H 3.15956200 -3.46062000 0.13369900
C 2.86699800 2.33209000 0.40527700
C 1.51017300 2.40137300 0.05725000
H 4.54849000 1.06043700 0.76443700
H 3.41445900 3.24654300 0.60190400
H 1.01118700 3.36027100 -0.01587900
C -0.62932700 1.33992200 -0.56062500
C -0.72959500 -1.11835000 -0.71148500
N -1.30870500 0.14572200 -0.76631300
O -1.38704200 -2.11694500 -0.93597800
O -1.20934200 2.40289300 -0.68033800
C -2.72911100 0.24484200 -1.10586900
H -2.82496800 1.02892600 -1.85752500
H -3.00607100 -0.70530000 -1.55785900
C -3.64650900 0.55498300 0.06816700
H -3.37138000 1.52165500 0.50069100
H -4.64260200 0.68522900 -0.36827300
C -3.72485200 -0.49949700 1.16944700
H -3.79566000 -1.49527000 0.71817100
H -4.66272300 -0.34520300 1.71357300
C -2.58522900 -0.46562200 2.17718900
H -1.62128800 -0.72691200 1.73714600
H -2.48550000 0.53190100 2.61674900
H -2.76831800 -1.16990700 2.99372700
上述为输入文件，报错内容为：Building xc-kernel on the grid ... [file orca_tools/Tool-Numint/qcfxc.cpp, line 14990, 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 14990, 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 14990, 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 14990, 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 14990, 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 14990, 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 14990, 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 14990, Process 0]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
ORCA finished by error termination in CIS
Calling Command: mpirun -np 8 /public/home/***/soft/orca_5/orca_5/orca_cis_mpi ON-PWP_DEF2-sp.cisinp.tmp ON-PWP_DEF2-sp
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
参考http://bbs.keinsci.com/thread-27762-1-1.html在输入文件后面加入了noTRAH关键词 但仍然出现报错。
恳请各位老师前辈指教！作者Author: sobereva 时间: 2024-5-23 03:20
没事甭用PWPB95做TDDFT，本来这方面又没任何长处。不要过度夸大PWPB95的用处
DSD-PBEP86是双杂化泛函里做TDDFT的首选（不牵扯分子间CT时）。下文“关于用双杂化泛函算激发态”部分专门说了
简谈量子化学计算中DFT泛函的选择 http://sobereva.com/272（http://bbs.keinsci.com/thread-536-1-1.html）