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daiyulan85

木虫 (正式写手)

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[交流] 【求助】GaussView 中怎么调堆积聚集体的结构

最近优化一个堆积聚集体结构，总是得不到理想的结果。要求是：两个分子必须是面对面的排列，并且之间的距离为3.9A。。主要问题是两个分子之间3.9的距离没法调，不知道以什么为基准，另一个是两个分子之间的相对距离要怎么调，是DCN是放进一些还是放出一些。
请教各位高手指点。
以下是我调的结构：

tdcn1

0 1
C                0.00000000 0.00000000 0.00000000
C                0.00000000 0.00000000 1.39950137
C                1.21181222 0.00000000 2.09929115
C                2.42102177 0.00206532 1.39247163
C                2.42026876 0.00006885 -0.00589602
C                1.20831677 -0.00299830 -0.71437163
C                1.41940724 -1.51192641 -2.79188182
C                1.18700998 -0.06836541 -2.23652097
C                2.73853599 -1.37957103 -3.54058825
N                3.17224372 -0.14738898 -3.57344074
N                2.30683818 0.67758732 -2.87559474
C                2.44399016 2.07033293 -2.93286504
C                3.50211922 2.65397123 -3.66168067
C                1.52110577 2.90640041 -2.27213537
C                3.62384364 4.04147743 -3.72161517
C                1.65896735 4.29550465 -2.34647792
C                2.70617252 4.87597054 -3.06852207
C                3.45659575 -2.47997329 -4.17613442
C                4.68668199 -2.25835222 -4.83516097
C                2.93426991 -3.78898645 -4.14833346
C                5.36390948 -3.31256317 -5.44421550
C                4.83411757 -4.61148073 -5.41140710
C                3.61771410 -4.84335139 -4.76142782
H                -0.94375729 0.00564632 -0.53998807
H                -0.94161146 0.00582153 1.93965625
H                1.21467147 0.00452413 3.18461251
H                3.36414573 0.00993724 1.92977497
H                3.35715728 0.01743262 -0.55322451
H                0.61297167 -1.82608441 -3.46587584
H                1.47358667 -2.24352739 -1.97964387
H                0.23397996 0.33651095 -2.59810588
H                4.20534073 2.00910999 -4.17114502
H                0.71335433 2.48099918 -1.68985870
H                4.44309518 4.47467714 -4.28767969
H                0.93967530 4.92410591 -1.83020688
H                2.80748064 5.95477627 -3.12134048
H                5.09278059 -1.25372395 -4.85656831
H                1.99196514 -3.98555452 -3.64728307
H                6.30813725 -3.12509200 -5.94603072
H                5.36519970 -5.43030516 -5.88607696
H                3.19949978 -5.84460473 -4.72979422
N                1.83889071 4.39688968 -6.42928130
C                2.14668401 1.88083851 -7.03087649
C                3.34393624 1.45162299 -7.59370895
C                3.53209102 0.09752610 -7.92652506
C                2.52371336 -0.83269722 -7.69781264
C                1.08006471 0.95161110 -6.77856086
C                1.27202256 -0.43006121 -7.11814309
C                -0.15713781 1.35468960 -6.20463179
C                -1.15955916 0.43386305 -5.97652923
C                -0.96997283 -0.93051115 -6.31187275
C                0.21918464 -1.35341689 -6.87025261
C                1.98016003 3.26308442 -6.70141014
C                2.73947783 -2.20377926 -8.04495416
N                2.91168073 -3.33056861 -8.32818631
H                4.13780941 2.16577233 -7.77722472
H                4.46974396 -0.22338261 -8.36442449
H                -0.30157247 2.39857491 -5.94830835
H                -2.09877027 0.75355153 -5.53823514
H                -1.76564027 -1.64420092 -6.12754837
H                0.36493005 -2.39700150 -7.12704588

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