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标题: 关于簇模型优化时分子跑散成单个的原子问题 [打印本页]

作者
Author: Jiangxue 时间: 2024-12-4 15:50
标题: 关于簇模型优化时分子跑散成单个的原子问题
老师好，我在做簇模型优化时，整个体系的跑散成一个一个的原子了，请问这是什么原因呢？
输入文件：
chk=modle1-epo-opt.chk
%nprocshared=48
%mem=50GB
# opt=(gdiis,cartesian) freq ub3lyp scrf=(smd,solvent=chlorobenzene) nosymm def2svp em=gd3bj scf=xqc

5 resid

-3 2
C             -1 38.34800000 61.53700000 34.63500000
H             0 37.43400000 61.92800000 35.08200000
C             -1 38.00900000 61.61400000 33.11800000
H             0 38.93000000 61.52200000 32.54300000
C             -1 37.04200000 60.53300000 32.69900000
H             0 36.16000000 60.50500000 33.33900000
H             0 36.55000000 60.73200000 31.74700000
H             -1 37.64400000 59.62400000 32.69200000
C             -1 37.31300000 62.97700000 32.73400000
H             0 37.69900000 63.77600000 33.36800000
H             -1 37.61500000 63.33200000 31.74900000
C             -1 35.82900000 63.15200000 32.86000000
H             0 35.62900000 64.22200000 32.92000000
H             0 35.23900000 62.71800000 32.05200000
H             0 35.37800000 62.75300000 33.76800000
O             -1 37.46700000 59.65900000 35.80400000
C             -1 20.40000000 57.01300000 32.20200000
H             0 19.35600000 56.82200000 31.95500000
C             -1 20.37400000 57.98000000 33.40600000
H             0 20.11400000 57.50900000 34.35400000
H             0 21.39100000 58.37100000 33.40500000
C             -1 19.36900000 59.14000000 33.29200000
H             0 19.34500000 59.49400000 32.26200000
H             0 18.38500000 58.75500000 33.56400000
C             -1 19.79400000 60.36100000 34.11600000
O             -1 20.79100000 61.06700000 33.76600000
O             -1 19.18300000 60.60000000 35.21000000
O             -1 22.11600000 57.78000000 30.74500000
S             0 33.29500000 51.24300000 31.91100000
N             0 30.85400000 53.01400000 33.32900000
C             0 30.30200000 53.78600000 32.34700000
C             0 28.93800000 53.29500000 31.98200000
C             0 28.09600000 53.74300000 30.82800000
H             0 27.62400000 52.87100000 30.37300000
H             0 28.80300000 54.13600000 30.09800000
C             0 26.99000000 54.72700000 31.24100000
H             0 27.52300000 55.57800000 31.66400000
H             0 26.45900000 54.23100000 32.05300000
C             0 26.04800000 55.06700000 30.12400000
O             0 26.13500000 56.20900000 29.66000000
O             0 25.29900000 54.15000000 29.70200000
C             0 28.61500000 52.40600000 32.95200000
C             0 27.34200000 51.60300000 33.04900000
H             0 26.71600000 52.25300000 33.66200000
H             0 26.82700000 51.38900000 32.11300000
H             0 27.48000000 50.64100000 33.54100000
C             0 29.85800000 52.14200000 33.66600000
C             0 30.06600000 51.01900000 34.44800000
H             0 29.19600000 50.37300000 34.56300000
C             0 31.24700000 50.66900000 35.09600000
N             0 32.34500000 51.42900000 35.02300000
C             0 31.32800000 49.68300000 36.13500000
C             0 30.20600000 48.83100000 36.73300000
H             0 30.56100000 48.43800000 37.68600000
H             0 29.32700000 49.47300000 36.80100000
H             0 29.91100000 48.03600000 36.04800000
C             0 32.58400000 49.63200000 36.56100000
C             0 33.19200000 48.72600000 37.57100000
H             0 33.39200000 48.99700000 38.59800000
C             0 33.60400000 47.54500000 37.15900000
H             0 33.48500000 47.20900000 36.14000000
H             0 33.98800000 46.84900000 37.89000000
C             0 33.20000000 50.88900000 35.99600000
C             0 34.55100000 51.24200000 36.14200000
H             0 35.14500000 50.82900000 36.95700000
C             0 35.23600000 52.30000000 35.54500000
N             0 34.72400000 53.02400000 34.46500000
C             0 36.63300000 52.71900000 35.70300000
C             0 37.53700000 52.41500000 36.86900000
H             0 37.12000000 52.41300000 37.87600000
H             0 38.21000000 51.58300000 36.65900000
H             0 38.27500000 53.21500000 36.82000000
C             0 37.00500000 53.65500000 34.70800000
C             0 38.21800000 54.53400000 34.62100000
H             0 38.34100000 55.53300000 35.01200000
C             0 39.26400000 53.91900000 34.04100000
H             0 39.16600000 53.03200000 33.43200000
H             0 40.20200000 54.43700000 33.90900000
C             0 35.71600000 53.81400000 33.99800000
C             0 35.60200000 54.81200000 33.02100000
H             0 36.43700000 55.27600000 32.49500000
C             0 34.33500000 55.22000000 32.58000000
N             0 33.16200000 54.51600000 32.57300000
C             0 34.24000000 56.32300000 31.70000000
C             0 32.97900000 56.32800000 31.17900000
C             0 32.25900000 55.21600000 31.84100000
C             0 30.97300000 54.79400000 31.71900000
H             0 30.32900000 55.33000000 31.02200000
C             0 32.38000000 57.22900000 30.06400000
H             0 32.91000000 58.18100000 30.03800000
H             0 31.39500000 57.46900000 30.46500000
C             0 32.25900000 56.69900000 28.68200000
H             0 31.39400000 56.03600000 28.67800000
H             0 33.17600000 56.14900000 28.46800000
C             0 32.09000000 57.71000000 27.62600000
O             0 31.15500000 58.50900000 27.68000000
O             0 32.89600000 57.65200000 26.68800000
O             0 32.43800000 54.10500000 35.01100000
C             0 30.67100000 58.59500000 35.02500000
C             0 31.82000000 58.11500000 34.44600000
C             0 32.92600000 58.90400000 34.10300000
C             0 32.85500000 60.24300000 34.45500000
C             0 31.73800000 60.77500000 35.16100000
C             0 30.62900000 59.95900000 35.40300000
C             0 29.79900000 57.50200000 35.23600000
H             0 33.81000000 58.43900000 33.67700000
H             0 33.61500000 60.98000000 34.21200000
H             0 31.70600000 61.81500000 35.47100000
H             0 29.72800000 60.32500000 35.88500000
H             0 32.36400000 56.14000000 33.83700000
N             0 31.71100000 56.77500000 34.27300000
C             0 30.46000000 56.33300000 34.80800000
H             0 30.15200000 55.30600000 34.66800000
C             0 28.38300000 57.55200000 35.68300000
H             0 28.23000000 56.56100000 36.12800000
H             0 28.19000000 58.27200000 36.48700000
N             0 27.49900000 57.82800000 34.50400000
H             0 27.82400000 58.36600000 33.71000000
C             0 26.20100000 57.37700000 34.32100000
S             0 25.42379726 57.74223760 32.98974231
S             0 25.41400000 56.82800000 35.83100000
C             0 23.65200000 56.97100000 35.40300000
H             0 23.45400000 56.23200000 34.61700000
H             0 23.10200000 56.77900000 36.33200000
H             0 23.43500000 57.97300000 35.01300000
Fe             0 32.78300000 53.02200000 33.86200000
C             0 31.83212404 51.00099824 30.92620099
H             0 31.09705707 51.73094528 31.19407010
H             0 32.07817751 51.10613636 29.89019729
H             0 31.44176866 50.02044012 31.10234993
N             -1 39.51577522 62.38454620 34.91583176
H             0 39.37832503 62.86507550 35.78197207
H             0 40.33467911 61.81393885 34.97750562
N             -1 21.10453634 55.75740087 32.49864688
H             0 20.69470671 55.32722380 33.30300212
H             0 21.02927555 55.13993154 31.71566065
C             -1 38.46200000 60.11900000 35.22100000
H             0 39.24500454 59.39159195 35.27278241
C             -1 20.91200000 57.57700000 30.80700000
H             0 20.48095775 57.80039616 29.85348192
C             0 35.39162379 57.31195943 31.44053537
H             0 35.87258711 57.55014207 32.36619368
H             0 36.10077287 56.86678189 30.77433379
H             0 35.00166522 58.20608821 31.00080132

起始结构和跑散结构图：
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(, 下载次数 Times of downloads: 2)

作者
Author: pal 时间: 2024-12-4 16:05
试试edit-rebond

作者
Author: sobereva 时间: 2024-12-4 17:38
注意质子化态的选择。氯苯里没理由羧基都是去质子化的状态

作者
Author: wzkchem5 时间: 2024-12-4 18:07
试试关掉gdiis和cartesian。个别结构优化算法会偶尔让结构往极其怪异的方向偏离

作者
Author: Jiangxue 时间: 2024-12-5 10:22

wzkchem5 发表于 2024-12-4 18:07
试试关掉gdiis和cartesian。个别结构优化算法会偶尔让结构往极其怪异的方向偏离

好的，谢谢

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