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专业: 理论和计算化学

[交流] 【求助】溶剂化输出

我的输入格式如下：
#hf/3-21g opt SCRF=(PCM,READ,Solvent=H2O) freq
输出结果如下：
Variational PCM results
=======================
                  (a.u.) = -148.687168
                  (a.u.) = -148.688462
Total free energy in solution:
  with all non electrostatic terms          (a.u.) = -148.683922
--------------------------------------------------------------------
(Polarized solute)-Solvent             (kcal/mol) =    -0.81
--------------------------------------------------------------------
Cavitation energy                      (kcal/mol) =    6.43
Dispersion energy                      (kcal/mol) =    -4.03
Repulsion energy                      (kcal/mol) =    0.44
Total non electrostatic                (kcal/mol) =    2.85

少了几项（主要是 Total  electrostatic），为何下面不是这样
          (a.u.) = -100.024068
(a.u.) = -100.028947
(a.u.) = -100.029186
      (a.u.) = -100.023819
(a.u.) = -100.029187
Total free energy in sol.
(with non electrost.terms) (a.u.) = -100.028994
------------------------------------------------------
(Unpol.Solute)-Solvent (kcal/mol) =    -3.06
(Polar.Solute)-Solvent (kcal/mol) =    -3.37
Solute Polarization (kcal/mol) =    0.16
Total Electrostatic (kcal/mol) =    -3.21
------------------------------------------------------
Cavitation energy    (kcal/mol) =    3.20
Dispersion energy    (kcal/mol) =    -4.12
Repulsion energy    (kcal/mol) =    1.04
Total non electr.    (kcal/mol) =    0.12

请教各位：是不是输入部分缺了什么？还有是高斯中包括的溶剂，在输入时还要不要输入其半径及介电常数呢？本人新手，还请大家多多指教！

[ Last edited by yjcmwgk on 2010-5-26 at 12:45 ]

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