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qianyunjiu

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虫号: 20163474
注册: 2019-12-16
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专业: 分离过程

[求助] DMOL3计算吸附位

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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