标题: dmol3 calculate partial atom [打印本页] 作者Author: wangchuke 时间: 2017-11-27 11:46 标题: dmol3 calculate partial atom 我在用dmol3做co2在表面的吸附时，要计算过渡态的频率，因为原子太多了所以选择了calculate partial atom，但是最后计算失败了，里面有一句Hessian in Internals can not be calculated for
Periodic System是因为这个计算不能运用在周期性结构中吗？？请各位老师赐教！！下面是输出文件
Symmetry off <--
Max_memory 2048 <--
<--
# Electronic parameters <--
Spin_polarization restricted <--
Charge 0 <--
Basis dnp <--
Dftd ts <--
Pseudopotential none <--
Functional pbe <--
Aux_density octupole <--
Integration_grid medium <--
Occupation thermal 0.0200 <--
Cutoff_Global 5.5000 angstrom <--
Scf_density_convergence 1.0000e-005 <--
Scf_charge_mixing 0.2000 <--
Scf_iterations 200 <--
Scf_diis 6 pulay <--
Kpoints off <--
<--
# Print options <--
Print eigval_last_it <--
<--
# Calculated properties <--
Frequency_analysis on <--
______________________________________________________________________>8
Publications of specific relevance to this calculation:
Density functional:
PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996)
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| |
| Using DFT-SEDC - the DFT Semi-Empirical |
| Dispersion interaction Correction module |
| Copyright (c) 2008 Erik McNellis and Joerg Meyer |
| Fritz-Haber-Institut der MPG. Distributed under |
| the GNU Lesser General Public License (LGPL). |
| |
+---------------------------------------------------+
Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992)
Fractional occupations, iterative stability:
Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995),
Elsevier, Seminario Politzer eds.
Fast Calculation of Electrostatics in Crystals and Large Molecules;
Delley: J. Phys. Chem. 100, 6107 (1996)
Warning: SYMDEC file generation reset to off
Warning: Existing HESSIAN file deleted.
A frequency calculation will be restarted using the information on file HESSWK.
Calculation is Spin_restricted
Lattice:
translation vector [a0] 1 15.469298059 0.000000000 0.000000000
translation vector [a0] 2 -0.475606265 24.327464936 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 61.590520784
Cell volume 23178.287 a0^3
Warning: at least C1 SYM file should be there for optgeom
Warning:
Hessian in Internals can not be calculated for
Periodic System
DMol automatically will use Cartesian option