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klaus1987

铜虫 (小有名气)

应助: 14 (小学生)
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虫号: 1561644
注册: 2012-01-03
性别: GG
专业: 高分子材料结构与性能

[求助] QMERA和Dmol3计算结合能已有1人参与

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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