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qianyunjiu新虫 (小有名气)
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[求助]
DMOL3计算吸附位
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使用DMOL3模块计算MOFs中有机配体对二甲苯的吸附，想问一下如何确定的吸附位点，我目前是直接把二甲苯模型copy到有机配体附近，然后进行结构优化，但计算失败。想问一下大佬们是什么原因，或者是不可以这样算。输入文件、输出文件的末尾部分如下： 输入文件： # Task parameters Calculate optimize Opt_energy_convergence 1.0000e-04 Opt_gradient_convergence 2.0000e-02 A Opt_displacement_convergence 5.0000e-02 A Opt_iterations 100 Opt_max_displacement 0.3000 A Opt_coordinate_system cartesian Initial_hessian improved Symmetry off Max_memory 2048 File_usage smart Scf_density_convergence 1.000000e-04 Scf_charge_mixing 2.000000e-01 Scf_spin_mixing 5.000000e-01 Scf_diis 6 pulay Scf_iterations 100 # Electronic parameters Spin_polarization unrestricted Charge 0 Basis dnp Pseudopotential vpsr Functional pbe Aux_density hexadecapole Dftd G06 Integration_grid fine Occupation thermal 0.0500 Cutoff_Global 3.5000 angstrom # Calculated properties 输出文件： Warning: molecule has been put into center of geometry coordinate system Translated by 22.11734659977801 33.38771086531930 9.96617519146394 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -7755.9111380 -0.0658368 0.033689 0.075431 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -7755.805213Ha -17.4411506Ha 7.13E-03 22.2m 1 Ef -7755.811509Ha -17.4474473Ha 1.32E-02 22.4m 2 Ef -7755.810076Ha -17.4460141Ha 7.74E-03 22.6m 3 Ef -7755.811852Ha -17.4477898Ha 1.24E-02 22.8m 4 Ef -7755.810722Ha -17.4466602Ha 5.09E-03 23.0m 5 Ef -7755.810484Ha -17.4464221Ha 4.13E-03 23.2m 6 Ef -7755.810156Ha -17.4460942Ha 1.41E-03 23.5m 7 Ef -7755.810026Ha -17.4459640Ha 2.53E-03 23.7m 8 Ef -7755.810041Ha -17.4459788Ha 1.26E-03 23.9m 9 Ef -7755.810059Ha -17.4459971Ha 1.80E-03 24.1m 10 Ef -7755.810000Ha -17.4459380Ha 8.30E-04 24.3m 11 Ef -7755.809971Ha -17.4459089Ha 4.94E-04 24.5m 12 DMol3.pl message: DMol3 job finished in 0 hr 24 min 47 sec. |
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2楼2021-07-16 16:30:20
3楼2021-07-16 16:46:09
郭同学
金虫 (著名写手)
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4楼2021-07-31 19:41:46
郭同学
金虫 (著名写手)
- 应助: 27 (小学生)
- 金币: 4356.4
- 散金: 101
- 红花: 12
- 帖子: 1130
- 在线: 61.2小时
- 虫号: 5358557
- 注册: 2016-12-15
- 性别: GG
- 专业: 化学工程及工业化学
5楼2021-07-31 19:42:05
6楼2021-08-24 19:52:19
