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[求助]
QMERA和Dmol3计算结合能 已有1人参与
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本人想用QMERA和Dmol3两个模块计算结合能。本来是用QMERA做的，因为其中一个分子完全是QM区域，不能单独用QMERA算，所以又用了Dmol3。这两个模块给出的结果文件里的数据多多，能量有好几个说法，我就是不明白应该用哪个能量呢？跪求高手指教！ 下面是dmol3的： Energy components: Sum of atomic energies = -2374.4959334Ha Kinetic = -24.1438189Ha Electrostatic = -2.2916013Ha Exchange-correlation = 6.2556128Ha Spin polarization = 4.0455364Ha DFT-D correction = -0.0590493Ha ===================== Total DFT-D energy = -2390.6892537Ha Total Energy Binding E Cnvgnce Time Iter Ef -2390.689254Ha -16.1933203Ha 6.09E-07 3.3m 1 df binding energy -16.1933203Ha -440.64285eV -10161.665kcal/mol Df binding energy extrapolated to T=0K -16.1932774 Ha -440.64168 eV 然后是QMERA的： Call to GULP done with exit code 0 ...hybrid.calc/gulp/copy_object/================= Tstep: 0.5 Ttot: 64.0 == Contribution to energy from dmol3: -0.852168 (a.u.) Including QM/MM electrostatic energy from dmol3: -0.002743 (a.u.) Contribution to energy from gulp: 7.294616 (a.u.) Contribution to energy from additional MM energy terms: 0.000000 (a.u.) ----------------------------------------------------------------------------------- QM/MM Energy: 6.442448 (a.u.) ----------------------------------------------------------------------------------- energy/hybrid.kill/============================== Tstep: 0.0 Ttot: 64.0 == energy/hybrid.kill/gulp/========================= Tstep: 0.0 Ttot: 64.0 == Energy and gradient evaluations: QM energies 1 QM gradients 0 MM energies 1 MM gradients 0 ----------------------------------------------------------------------------------- Energy ( hybrid): 6.442448 (a.u.) |
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- 【求助】请教dmol3计算结合能
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2楼2013-09-22 16:42:21
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