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
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楼主的问题解决了吗,我也遇到了这个问题
楼主所建的模型如下
将乙苯手动放在有机配体的上方.png
有机配体结构.png
,
好像没有看到报错信息
请问解决了嘛