计算化学公社

标题: 在固相下用orca计算旋轨耦合常数，输入文件中的坐标后面要跟着背景电荷吗？ [打印本页]

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作者
Author: zqq19930303    时间: 2022-11-12 16:14
标题: 在固相下用orca计算旋轨耦合常数，输入文件中的坐标后面要跟着背景电荷吗？
想问一下，在固相下用orca计算旋轨耦合常数，输入文件中的坐标后面要跟着背景电荷吗？

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作者
Author: wzkchem5    时间: 2022-11-12 17:12
不加引入的误差一般不大，但是加上更靠谱

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作者
Author: zqq19930303    时间: 2022-11-12 18:59

wzkchem5 发表于 2022-11-12 17:12
不加引入的误差一般不大，但是加上更靠谱

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
* xyz   0   1
C                  4.97063100    1.98715600    0.12814800
C                  6.24862900    2.33901100    0.53550500
C                  4.62009100    0.63758100    0.16210600
H                  4.26263600    2.74332700   -0.18992500
C                  7.16893100    1.37955300    0.97279400
H                  6.53694400    3.38603400    0.51734000
N                  3.41864000    0.02058600   -0.15862200
C                  5.53177700   -0.33761200    0.62651400
C                  6.81206500    0.04205900    1.02601800
H                  8.16318100    1.68877300    1.28009300
C                  3.53471400   -1.33707400    0.12165300
C                  2.29016300    0.64525000   -0.74518600
C                  4.83900700   -1.59957100    0.59404000
H                  7.51831300   -0.70257600    1.38244600
C                  2.59952200   -2.36047000   -0.02528500
C                  2.45906700    1.57045000   -1.76413800
N                  1.10515500    0.26127500   -0.26780600
C                  5.21226100   -2.90391900    0.91799400
C                  2.99749700   -3.64723700    0.30106600
H                  1.59070400   -2.13837600   -0.34647000
C                  1.32085100    2.18220500   -2.29199900
H                  3.44558400    1.78983900   -2.15387900
C                 -0.00200800    0.81297600   -0.78563900
C                  4.28910800   -3.92438500    0.76710000
H                  6.21400800   -3.11470600    1.28200000
H                  2.28323900   -4.45943400    0.19986800
C                  0.05121200    1.82880200   -1.81189600
H                  1.41024800    2.91755600   -3.08600900
N                 -1.18244200    0.37339800   -0.28567300
H                  4.56351300   -4.94492900    1.01652900
C                 -1.16562100    2.38704600   -2.26921600
C                 -2.28108200    0.94130800   -0.77715700
C                 -2.37236200    1.92667800   -1.72906800
H                 -1.15684800    3.15755200   -3.03252500
N                 -3.50391800    0.40640700   -0.18578900
H                 -3.32972400    2.32463500   -2.04746000
C                 -4.24043400   -0.63285300   -0.68867800
C                 -4.03278600    0.80277600    1.00291600
C                 -4.02528100   -1.34556000   -1.86801800
C                 -5.31432300   -0.91815900    0.19093900
C                 -3.56343800    1.80443500    1.86017200
C                 -5.18035300    0.01788200    1.29751300
C                 -4.92033500   -2.36620000   -2.16331300
H                 -3.18752500   -1.10704100   -2.51059700
C                 -6.19205200   -1.93185100   -0.12365900
C                 -4.27841400    2.02246900    3.02718100
H                 -2.66999900    2.36290600    1.61377600
C                 -5.87382900    0.25395200    2.46206600
C                 -5.98500100   -2.65420500   -1.31152100
H                 -4.78625300   -2.94814100   -3.06782400
H                 -7.02583700   -2.17974200    0.52481000
C                 -5.41352600    1.26599100    3.32387800
H                 -3.94791600    2.78515100    3.72253500
H                 -6.75360100   -0.32389700    2.72473200
H                 -6.66886100   -3.45621900   -1.56697900
H                 -5.95192100    1.45670400    4.24578700

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1.782549 -2.994552 2.787058 -0.124388
3.820810 -3.730999 1.693153 0.325650
7.605929 -2.526554 2.954630 0.123140
6.204243 -4.246275 1.088300 0.765633
1.065130 -3.728732 1.864041 -0.130027
1.286203 -2.424405 3.571559 0.109342
3.102745 -4.493361 0.774869 -0.230038
6.086617 -4.241439 -0.322900 -0.395321
7.197037 -4.788465 1.765800 -0.625426
1.717169 -4.463522 0.868801 -0.063367
-0.024207 -3.744417 1.907734 0.085329
3.597433 -5.099393 0.019208 0.113549
7.094870 -4.800611 -1.048799 0.074112
5.225271 -3.768132 -0.800830 0.136738
8.204355 -5.355558 1.039400 0.718996
1.126993 -5.037108 0.151229 0.081971
8.204355 -5.355559 -0.375700 -0.304166
7.072683 -4.810118 -2.149246 0.095924
9.211773 -5.922650 1.765800 -0.624436
9.313941 -5.910504 -1.048799 0.071787
10.204568 -6.464941 1.088300 0.761096
10.322195 -6.469776 -0.322900 -0.391285
9.337465 -5.896426 -2.149028 0.096467
11.202255 -7.116294 1.852171 -0.571473
11.184457 -6.937645 -0.801401 0.135926
12.587998 -6.980058 1.693199 0.323114
10.963391 -7.988356 2.923607 0.360038
13.306064 -6.217724 0.774901 -0.223370
13.229627 -7.732669 2.695694 -0.016951
9.751744 -8.509398 3.379405 -0.249951
12.198508 -8.381397 3.471133 -0.047198
14.691401 -6.247871 0.868800 -0.070669
12.811323 -5.606312 0.021252 0.111654
14.626297 -7.716562 2.787098 -0.125041
9.810025 -9.422846 4.420922 -0.034510
8.801680 -8.181504 2.956514 0.123977
12.222366 -9.284752 4.545085 -0.119175
15.343659 -6.982648 1.863701 -0.123251
15.281233 -5.666894 0.156910 0.083486
15.121075 -8.279606 3.573753 0.109493
11.024953 -9.797341 5.008421 -0.146638
8.883810 -9.850676 4.804890 0.079464
13.172182 -9.572012 4.986071 0.107685
16.430095 -6.963012 1.911293 0.083262
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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作者
Author: wzkchem5    时间: 2022-11-12 19:30

zqq19930303 发表于 2022-11-12 11:59
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 ...

orca加点电荷不是这么写的。在说明书里搜point charge，仔细看说明书是怎么写的

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