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daiyulan85

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[交流] 【求助】加了虚原子要怎么固定键长优化

要固定两个分子之间的距离，但是加了虚原子后，固定键长优化行不通。以下是结构：%chk=1104.chk
%mem=2GB
%nproc=4
#p b3lyp/6-31g opt=(calcfc,modredundant) iop(5/13=1) scf=(maxcycle=300,conver=7) freq=noraman

1104

0 1
C                0.59664992 0.48821521 0.42693091
C                0.84635606 0.51336648 1.80374547
C                2.14280469 0.29685773 2.28389077
C                3.18614039 0.05758973 1.38057063
C                2.93554338 0.03064104 0.00510288
C                1.63684890 0.24400877 -0.48340668
C                1.19428532 -1.31470472 -2.48640981
C                1.33270477 0.15650352 -1.97387796
C                2.31212507 -1.44751262 -3.49115484
N                2.99905011 -0.32040405 -3.62633206
N                2.43776284 0.66570180 -2.83320311
C                2.81486272 2.00614847 -2.98429677
C                3.81457179 2.36603676 -3.91300834
C                2.19341047 3.01334265 -2.21836915
C                4.17532260 3.70420796 -4.06380339
C                2.56748431 4.34977325 -2.38619420
C                3.55726009 4.70873363 -3.30620420
C                2.73982232 -2.67513152 -4.14892638
C                3.85202371 -2.70192643 -5.02003726
C                2.00038938 -3.86108435 -3.96489532
C                4.20529708 -3.87592630 -5.68175280
C                3.46138572 -5.05046583 -5.49202805
C                2.35892413 -5.03648324 -4.63164593
H                -0.41109603 0.66246542 0.05763186
H                0.03344135 0.70679495 2.49670176
H                2.34004499 0.32026398 3.35089569
H                4.19526735 -0.10331674 1.74664649
H                3.74685232 -0.13926008 -0.69528379
H                0.23690404 -1.48280782 -2.99480331
H                1.25778771 -2.02863873 -1.65926318
H                0.42084054 0.72767862 -2.18647468
H                4.28561160 1.59081398 -4.50213615
H                1.43856195 2.75884641 -1.48494561
H                4.94560842 3.96447811 -4.78365290
H                2.07914809 5.11219226 -1.78677668
H                3.84308383 5.74780884 -3.43071294
H                4.42455925 -1.79273309 -5.16224422
H                1.14281218 -3.86693456 -3.29994728
H                5.06293326 -3.87938475 -6.34731892
H                3.74039210 -5.96331929 -6.00844567
H                1.77711688 -5.93988888 -4.47746837
N                2.45491315 4.58096923 -6.99365802
C                1.95827721 2.04431373 -7.31907867
C                2.71128627 1.30905222 -8.22835702
C                2.46047475 -0.06208130 -8.42027789
C                1.45564824 -0.70335653 -7.70366079
C                0.91111491 1.41940235 -6.55898632
C                0.65517482 0.02035403 -6.75479424
C                0.12137104 2.13971578 -5.62090844
C                -0.87640058 1.50603635 -4.90837559
C                -1.12911316 0.12449530 -5.10175572
C                -0.38021754 -0.60246948 -6.00475649
C                2.23299451 3.43720019 -7.14221778
C                1.22016841 -2.09836180 -7.91682045
N                1.02290006 -3.24345936 -8.08818353
H                3.49714346 1.79615842 -8.79322687
H                3.05458203 -0.62304418 -9.13181743
H                0.26565330 3.21040860 -5.52572898
H                -1.47199824 2.06622026 -4.19572044
H                -1.91615155 -0.36168824 -4.53553017
H                -0.57297534 -1.65937877 -6.15321705
X                0.46225807 0.52023080 -6.46675795

10 62 3.9000 f

62号原子是加入的虚原子，想要固定10号与62号之间键长，作为两个分子之间的距离。
请各位高手帮帮忙

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