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本帖最后由 hhhhhei 于 2023-6-13 20:57 编辑
使用orca,采用wB97X-D3泛函，6-31G*基组对用单键连接的并五苯二聚体（乙炔侧基）进行优化，发现总是存在一个很小的虚频，-3.33cm-1，想请教一下如何去掉这个虚频。orca版本5.0.1
分子结构：
优化的输入文件：
# avogadro generated ORCA input file
# Basic Mode
% pal nprocs 32 end
! wB97X-D3 6-31G* opt
* xyz 0 1
C -5.143430980 0.342477085 -1.262506136
C -4.309728389 -0.377869675 -0.470556888
C -2.884897623 -0.172419288 -0.519572590
C -2.361898612 0.819634144 -1.428672707
C -3.286704266 1.553956767 -2.252553655
C -4.621969166 1.325027413 -2.173034474
C -0.999966941 1.042443202 -1.480413031
C -0.096095826 0.322786977 -0.665775483
C -0.616581738 -0.678826768 0.230933987
C -2.013679427 -0.892217694 0.274055576
C 0.273609530 -1.418809624 1.042733854
C 1.665204196 -1.176026610 1.000888530
C 2.182834661 -0.157934881 0.121130002
C 1.295322098 0.568250036 -0.704947263
C 3.573692314 0.093766161 0.116321026
C 4.443161526 -0.612799528 0.923685959
C 3.929162088 -1.652684172 1.780459077
C 2.572631515 -1.905984963 1.804269076
C 4.864199589 -2.387237100 2.592184415
C 6.188654156 -2.100735047 2.565510409
C 6.710711486 -1.042839562 1.732477427
C 5.852993185 -0.336489463 0.942997981
C 8.161211758 -0.729393348 1.753508119
C 9.107103528 -1.710307532 1.728325448
C 10.512176901 -1.403333636 1.729246922
C 10.918272057 -0.020613792 1.782672673
C 9.893470291 0.988962105 1.817745365
C 8.581956598 0.651875455 1.797385881
C 12.260794414 0.295846925 1.798870604
C 13.261443428 -0.701887344 1.746052572
C 12.858066102 -2.083268521 1.668293528
C 11.477354417 -2.389831675 1.670134077
C 13.844437865 -3.092817259 1.590132967
C 15.219956492 -2.765714496 1.591767618
C 15.621972214 -1.384891484 1.682489962
C 14.635645880 -0.375272847 1.760079266
C 17.001391349 -1.076983639 1.685276959
C 17.967292599 -2.059881242 1.597616953
C 17.565474689 -3.442449511 1.503441785
C 16.221367560 -3.760062558 1.504500098
C 18.589304980 -4.450642359 1.407147321
C 19.902851540 -4.110729866 1.405059348
C 20.302724731 -2.734005061 1.500839023
C 19.373372218 -1.749887056 1.593896040
C 1.811916981 1.567323448 -1.590743559
C 2.247705489 2.412653979 -2.336054502
C -0.241943595 -2.422266635 1.924239034
C -0.676003869 -3.271235392 2.666325228
C 15.035556056 0.996137193 1.852892440
C 15.376088370 2.152471681 1.930054078
C 13.444042870 -4.464187613 1.501493785
C 13.102051486 -5.620466475 1.430039607
H -6.217105647 0.181858674 -1.214469081
H -4.700530960 -1.122153991 0.219876546
H -2.887554917 2.296471111 -2.939879632
H -5.310073235 1.887446234 -2.798028980
H -0.604165582 1.791625420 -2.160919419
H -2.404673061 -1.641476544 0.957289940
H 3.960155578 0.869866077 -0.538475104
H 2.182113230 -2.681344085 2.457632247
H 4.481175007 -3.171033669 3.241069658
H 6.878572304 -2.647603647 3.202527876
H 6.227934037 0.449925867 0.291191087
H 8.812345527 -2.756302901 1.676532269
H 10.196786203 2.031767976 1.867898444
H 7.818170699 1.422963685 1.847494667
H 12.566807178 1.337154620 1.845653310
H 11.176379168 -3.432451330 1.620564580
H 17.301510381 -0.035135550 1.753569793
H 15.915730340 -4.800336989 1.435091028
H 18.282132038 -5.491213027 1.335353670
H 20.666579579 -4.879663096 1.327791619
H 21.360963770 -2.488468910 1.498176053
H 19.671259177 -0.706672248 1.665730903
H 2.640498327 3.142144183 -3.009904773
H -1.067029223 -4.006099579 3.335246251
H 15.679890677 3.173090049 2.004674050
H 12.798083172 -6.641309263 1.359325968
*
频率的输入文件：
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发表于 Post on 2023-6-13 20:57:57
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发表于 Post on 2023-6-14 10:05:01