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标题: orca用BMK计算旋轨耦合出错 [打印本页]

作者
Author: zqq19930303 时间: 2022-10-26 11:19
标题: orca用BMK计算旋轨耦合出错
我用orca计算S1-T1之间的旋轨耦合，输出文件出现这样的错误，是什么原因呢？

作者
Author: ionexchangeC 时间: 2022-10-26 11:48
BMK泛函在ORCA里不直接支持，要写
%method
method DFT
exchange hyb_mgga_x_bmk
correlation gga_c_bmk
end

作者
Author: zqq19930303 时间: 2022-10-26 13:27

ionexchangeC 发表于 2022-10-26 11:48
BMK泛函在ORCA里不直接支持，要写
%method
method DFT

老师，我的输入文件从multiwfn导出是这样的，您说的添加BMK泛函这部分应该写在那个位置呢

! BMK D3 6-31g(d) RIJCOSX grid4 gridx4 tightSCF noautostart miniprint nopop
%maxcore  1000
%pal nprocs 4 end
%cpcm
smd true
SMDsolvent "toluene"
end
%tddft
nroots 5
dosoc true
TDA false
printlevel 3
end
* xyz 0 1
N    2.41515295 -0.12550545 0.00004094
N    -2.13295160 -5.83829284 -0.00047022
N    -1.21493920 6.16737732 -0.00030469
C    -1.57820919 -1.03974987 0.00003573
N    -6.44352487 -0.44284898 0.00000695
C    0.33850468 0.01071631 1.26262300
C    -2.88332379 -0.45005900 0.00000840
C    -2.77427848 0.97472929 -0.00003309
C    -1.39017290 1.34620767 -0.00003110
C    1.75778475 -0.08486099 1.21929444
C    -0.28960681 0.05047962 -2.51214435
H    -1.37380281 0.12576702 -2.54654150
C    3.86120243 -0.20602353 0.00005493
C    2.50636882 -0.13893085 2.43274206
H    3.58713968 -0.21267158 2.40282803
C    0.33852474 0.01064527 -1.26258119
C    -0.28964670 0.05061779 2.51217403
H    -1.37384327 0.12590535 2.54655047
C    -0.50254964 0.07708710 0.00001226
C    -1.96171216 3.68625158 -0.00009890
C    -1.35865566 -2.39130235 0.00008122
H    -0.35587492 -2.81233866 0.00010510
C    -1.55816928 5.05545578 -0.00013096
C    1.75780405 -0.08492930 -1.21922497
C    0.44435552 -0.00289682 3.69554942
H    -0.07013393 0.02956105 4.65292141
C    -2.31034816 -4.68800453 0.00016185
C    -2.50077594 -3.27452184 0.00010799
C    1.85135878 -0.09833187 3.64885029
H    2.42808805 -0.13974639 4.56958135
C    -3.75165699 2.01279750 -0.00007073
H    -4.81202107 1.77334909 -0.00007269
C    -0.97469931 2.65593247 -0.00006359
H    0.08074880 2.92199152 -0.00006110
C    -4.01403691 -1.34893478 0.00002745
C    4.47548693 -1.46226369 0.00012295
H    3.86872347 -2.36564068 0.00016174
C    4.60441791 0.97849795 0.00000414
H    4.09463211 1.93988873 -0.00004640
C    -3.79976375 -2.73354206 0.00007177
H    -4.65749741 -3.40266894 0.00008592
C    5.87383328 -1.52798700 0.00014005
H    6.36392248 -2.49906470 0.00019200
C    -3.34093200 3.33623799 -0.00010368
H    -4.08357932 4.13167966 -0.00013178
C    -5.35630412 -0.85515324 0.00000541
C    2.50640728 -0.13906808 -2.43265746
H    3.58717765 -0.21280873 -2.40272304
C    0.44441413 -0.00309931 -3.69550519
H    -0.07005989 0.02930822 -4.65288716
C    6.00163133 0.89765084 0.00002222
H    6.59077839 1.81211096 -0.00001536
C    1.85141647 -0.09853427 -3.64877837
H    2.42816021 -0.13999976 -4.56949806
C    6.63468279 -0.35189670 0.00009001
H    7.72116899 -0.40903504 0.00010395
*

作者
Author: sobereva 时间: 2022-10-26 15:00

zqq19930303 发表于 2022-10-26 13:27
老师，我的输入文件从multiwfn导出是这样的，您说的添加BMK泛函这部分应该写在那个位置呢

! BMK D3 6 ...

!下面的行随便找个地方插入%method字段

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