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下面是我的输入文件，我提交之后就报错，错误提示好像是电荷的原因，是我的关键词里面缺少什么吗
! PBE0 D3 6-311G* def2/J RIJCOSX grid4 gridx4 tightSCF noautostart miniprint nopop
%maxcore 1000
%tddft
nroots 5
TDA false
DOSOC true
printlevel 5
end
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11.020454-10.501475 5.836596 0.088790
-4.186440 1.426399 4.545104 -0.122662
-5.383849 0.913811 5.008409 -0.144251
-4.210298 2.329711 3.471108 -0.043463
-3.234844 1.134700 4.985125 0.108106
-6.598796 1.288159 4.420876 -0.032531
-5.388269 0.202669 5.833675 0.087695
-5.445415 2.722701 2.923521 0.352248
-3.179176 2.978397 2.695654 -0.016164
-6.657058 2.201953 3.379708 -0.246266
-7.524264 0.860219 4.805622 0.078110
-5.206557 3.594891 1.852212 -0.570649
-1.782547 2.994574 2.787059 -0.124239
-3.820808 3.731021 1.693154 0.325704
-7.605911 2.526789 2.954865 0.122968
-6.204238 4.246196 1.088300 0.765445
-1.065128 3.728753 1.864041 -0.130082
-1.286180 2.424463 3.571580 0.109295
-3.102742 4.493381 0.774868 -0.230092
-6.086612 4.241359 -0.322900 -0.395245
-7.197035 4.788485 1.765800 -0.625303
-1.717165 4.463442 0.868801 -0.063295
0.024212 3.744456 1.907762 0.085338
-3.597410 5.099433 0.019215 0.113572
-7.094867 4.800631 -1.048799 0.074037
-5.225291 3.768048 -0.800856 0.136709
-8.204453 5.355577 1.039400 0.718891
-1.126992 5.036983 0.151174 0.081940
-8.204452 5.355577 -0.375700 -0.304109
-7.072659 4.810202 -2.149236 0.095935
-9.211770 5.922671 1.765800 -0.624247
-9.313938 5.910525 -1.048799 0.071825
-10.204566 6.464962 1.088300 0.760834
-10.322190 6.469697 -0.322900 -0.391204
-9.337454 5.896488 -2.149039 0.096459
-11.202248 7.116277 1.852200 -0.571178
-11.184485 6.937533 -0.801397 0.135862
-12.587996 6.980077 1.693200 0.323028
-10.963392 7.988480 2.923501 0.359493
-13.306062 6.217746 0.774901 -0.223319
-13.229623 7.732583 2.695700 -0.016927
-9.751749 8.509212 3.379700 -0.249294
-12.198508 8.381456 3.471101 -0.046945
-14.691397 6.247792 0.868800 -0.070734
-12.811300 5.606373 0.021227 0.111663
-14.626294 7.716580 2.787100 -0.125147
-9.810030 9.422890 4.420901 -0.034911
-8.801705 8.181205 2.956844 0.123755
-12.222362 9.284754 4.545101 -0.119413
-15.343654 6.982569 1.863701 -0.123153
-15.281207 5.666779 0.156926 0.083500
-15.121080 8.279666 3.573704 0.109525
-11.024953 9.797387 5.008400 -0.146336
-8.883823 9.850765 4.804860 0.079537
-13.172172 9.571939 4.986149 0.107718
-16.430086 6.962923 1.911313 0.083238
-11.020463 10.501569 5.836534 0.088730
*
出错信息如下：
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 4.2.3
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
[file orca_main/maininp2.cpp, line 256]: Element name/number, dummy atom or point charge expected in COORDS ATOM-NO 103
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发表于 Post on 2022-11-12 16:14:57
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