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longyun80

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[交流] 【求助】GV输出的Oniom输入文件如何修改已有4人参与

进行oniom的时候的输入文件时用GV直接生成的，请问哪些地方需要修改呢？生成文件如下，谢谢！
%chk=******
%mem=6MW
%nprocshared=1
# opt=maxcycle=200 oniom(b3lyp/6-31g(d):uff) geom=connectivity

Picture 1

0 1 0 2 0 2
O-O_R          -1 10.02050000 11.24840000 -9.22310000 L
O-O_2          0 10.02050000 11.24840000 3.91890000 H
O-O_2          -1 10.06950000 8.48960000 -3.91890000 L
O-O_2          0 12.30490000 11.33510000 2.61790000 H
O-O_2          -1 7.78510000 8.40290000 -2.61790000 L
O-O_R          -1 12.06450000 12.56510000 -8.21510000 L
O-O_2          0 12.06450000 12.56510000 4.92690000 H
O-O_2          0 12.10990000 9.93650000 4.82840000 H
O-O_2          -1 7.98010000 9.80150000 -4.82840000 L
O-O_2          -1 13.48080000 10.62920000 0.36530000 L
O-O_2          -1 6.60920000 9.10880000 -0.36530000 L
O-O_2          -1 13.46610000 8.99080000 2.42470000 L
O-O_2          -1 6.62390000 10.74720000 -2.42470000 L
O-O_2          -1 14.92530000 11.17730000 2.48910000 L
O-O_2          -1 4.88030000 11.17730000 4.08190000 L
O-O_2          -1 14.24350000 12.42660000 -1.39310000 L
O-O_2          -1 4.19850000 12.42660000 -5.17790000 L
O-O_2          -1 16.00310000 10.76650000 -0.36140000 L
O-O_2          -1 5.95810000 10.76650000 -6.20960000 L
O-O_2          -1 14.19200000 9.88830000 -2.05540000 L
O-O_2          -1 5.89800000 9.84970000 2.05540000 L
O-O_2          -1 7.88570000 12.36640000 -5.41060000 L
O-O_2          -1 8.34550000 10.59910000 -7.30300000 L
O-O_2          -1 8.34550000 10.59910000 5.83900000 L
O-O_2          -1 12.65930000 8.32700000 -3.50890000 L
O-O_2          -1 7.43070000 11.41100000 3.50890000 L
O-O_2          -1 11.50790000 10.67980000 -3.72180000 L
O-O_2          -1 8.58210000 9.05820000 3.72180000 L
O-O_2          -1 5.62330000 12.46030000 1.91350000 L
O-O_2          -1 9.86600000 16.87200000 -3.72050000 L
O-O_2          -1 9.86600000 12.73500000 -3.72050000 L
O-O_2          -1 7.39520000 16.40460000 -2.96610000 L
O-O_2          -1 7.39520000 13.20240000 -2.96610000 L
O-O_2          -1 8.56380000 14.80350000 -4.69040000 L
O-O_2          -1 6.46330000 16.99610000 -0.57690000 L
O-O_2          -1 16.50830000 12.61090000 -5.99410000 L
O-O_2          -1 6.46330000 12.61090000 -0.57690000 L
O-O_2          -1 14.88720000 12.66750000 -3.92950000 L
O-O_2          -1 4.84220000 12.66750000 -2.64150000 L
O-O_2          -1 5.91270000 14.80350000 0.76090000 L
O-O_2          -1 14.01420000 13.19880000 -6.57490000 L
O-O_2          -1 3.96920000 13.19880000 0.00390000 L
O-O_2          -1 11.94930000 14.80350000 -6.84040000 L
O-O_2          -1 11.66970000 12.49410000 -5.61820000 L
O-O_2          -1 11.66970000 17.11290000 -5.61820000 L
O-O_2          -1 12.40910000 13.08680000 -3.16200000 L
O-O_2          -1 12.40910000 16.52020000 -3.16200000 L
O-O_2          -1 14.29620000 14.80350000 -2.51410000 L
Si-          -1 11.62430000 11.27250000 -9.06540000 L
Al-Al3          0 11.62430000 11.27250000 4.07660000 H
Si-Si3       -1 8.46570000 8.46550000 -4.07660000 L
Si-Si3       -1 13.54210000 10.53280000 1.97130000 L H-H_ 4
Si-Si3       -1 3.49710000 10.53280000 4.59970000 L
Si-Si3       -1 6.54790000 9.20520000 -1.97130000 L
Si-Si3       -1 14.48140000 10.92670000 -0.86080000 L
Si-Si3       -1 4.43640000 10.92670000 -5.71020000 L
Si-Si3       -1 5.60860000 8.81130000 0.86080000 L
Si-Si3       -1 12.54770000 8.85460000 5.93890000 L H-H_ 8
Si-Si3       -1 17.58730000 10.88340000 -0.63210000 L
Si-Si3       -1 7.54230000 10.88340000 -5.93890000 L
Si-Si3       -1 7.54230000 10.88340000 7.20310000 L
Si-Si3       -1 11.49310000 9.15820000 -4.24880000 L
Si-Si3       -1 8.59690000 10.57980000 -8.89320000 L
Si-Si3       -1 8.59690000 10.57980000 4.24880000 L H-H_ 2
Si-Si3       -1 14.13190000 8.51250000 -2.88730000 L
Si-Si3       -1 16.00310000 11.22550000 3.68370000 L
Si-Si3       -1 5.95810000 11.22550000 2.88730000 L
Si-Si3       -1 8.42760000 16.33110000 -4.19890000 L
Si-Si3       -1 8.42760000 13.27590000 -4.19890000 L
Si-Si3       -1 6.33210000 17.30090000 -2.15400000 L
Si-Si3       -1 16.37710000 12.30610000 -4.41700000 L
Si-Si3       -1 13.75790000 7.43190000 2.15400000 L
Si-Si3       -1 6.33210000 12.30610000 -2.15400000 L
Si-Si3       -1 5.49090000 16.33950000 0.52830000 L
Si-Si3       -1 15.53590000 13.26750000 -7.09930000 L
Si-Si3       -1 5.49090000 13.26750000 0.52830000 L
Si-Si3       -1 12.42630000 13.26630000 -6.81150000 L
Si-Si3       -1 12.42630000 13.26630000 6.33050000 L H-H_ 7
Si-Si3       -1 12.42630000 16.34070000 -6.81150000 L
Si-Si3       -1 2.38130000 13.26630000 0.24050000 L
Si-Si3       -1 11.36440000 12.24950000 -4.05690000 L
Si-Si3       -1 11.36440000 17.35750000 -4.05690000 L
Si-Si3       -1 8.72560000 7.48850000 4.05690000 L
Si-Si3       -1 13.95660000 13.24820000 -2.74930000 L
Si-Si3       -1 13.95660000 16.35880000 -2.74930000 L
Si-Si3       -1 3.91160000 13.24820000 -3.82170000 L

[ Last edited by yjcmwgk on 2009-11-13 at 15:28 ]

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erylingjet

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Originally posted by yjcmwgk at 2009-8-14 09:11:
（1）搞清楚了oniom的格式才能有针对性的修改。

# opt freq=noraman oniom(mp2/6-311+g(3df,3pd):b3pw91/6-31g(d):b3lyp/3-21g)
【对High层，即H层，采用mp2/6-311 ...

你这个怎么有这么多个电荷与多重度呢？没看明白，呵呵