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【求助】DMol3怎么使用点电荷模型？
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Dmol3怎么用Point_Charge关键词添加点电荷 我用的是MS4.4，在help文件中是这样描述这个关键字的： Point_ChargePoint_ChargePurposeThe Point_Charge keyword specifies that the calculation is to include point-charges. SyntaxPoint_Charge value [table][tr][td]command keyword [/td][td]values [/td][td]default [/td][td]meaning [/td][/tr][tr][td]Point_Charge [/td][td]on/off [/td][td]off [/td][td]Add point charges to the calculation if value is "on". The locations of point charges are read from the runname.pchg file. [/td][/tr][/table]DescriptionPoint charges can be used to simulate the chemical environment due to a large molecule or crystal. The validity of such a calculation depends, of course, on the validity of the point-charge model and the choice of charges used. Point charges can be used in combination with point group symmetry. You need to make sure, however, that the symmetry used in the calculation is a subgroup of the symmetry of both the central molecule and the point charge system. The point charge file can be in the form of a .car file or in a generic .pchg format. The .pchg format is: @PCHARGESX Y Z CHARGEX Y Z CHARGE.....$endWhere X, Y and Z are cartesian coordinates of the point charge, CHARGE is its charge and all fields are in floating-point format. 我的input文件是这样写的： # Task parameters Calculate energy Symmetry on Max_memory 2048 # Electronic parameters Spin_polarization restricted Charge 0 Basis dnp Pseudopotential none Functional pbe Aux_density hexadecapole Integration_grid medium Occupation fermi Cutoff_Global 5.5000 angstrom Scf_density_convergence 5.0000e-002 Scf_charge_mixing 0.2000 Scf_iterations 500 Scf_diis off Point_Charge on # Print options Print eigval_last_it # Calculated properties Mulliken_analysis off Hirshfeld_analysis off Esp_fit on 点电荷的信息写在一个pointcharge.pchg文件中： @PCHARGES 2.605 4.980 0.255 1.265 5.175 4.898 1.964 1.485 5.133 5.586 3.447 -0.730 6.571 4.276 1.865 -0.657 4.880 5.990 0.918 -0.688 ...... $end 好像在做计算的时候程序根本就没有调用到pointcharge.pchg这个文件，把 Point_Charge on 改成 Point_Charge pointcharge.pchg 好像也没有调用到点电荷的信息，谁知道这个应该怎么设置的么？ 有谁知道这里应该怎么设置吗？ 谢谢了 |
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2楼2018-05-18 18:53:39
3楼2018-05-18 20:04:42