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标题: 求助—qchem ALMO能量分解结果 [打印本页]

作者
Author: lu589 时间: 2019-10-22 09:53
标题: 求助—qchem ALMO能量分解结果

下面是用Q-chem进行ALMO EDA得到的结果，想问一下第一部分 Orthogonal Fragment Subspace Decomposition 是什么意思，代表什么能量呢？
其中的静电和pauli部分与frozen分解的有什么不同呢？谢谢各位

  Orthogonal Fragment Subspace Decomposition:
  --------------------
   E_elec (ELEC) (kJ/mol) = -69.2015
   E_pauli  (PAULI)  (kJ/mol) = 428.0560
   E_disp (DISP) (kJ/mol) = -15.6873
   --------------------
   Terms summing to E_pauli:
   --------------------
      E_kep_pauli    (kJ/mol) = 516.1002
      E_disp_free_pauli (kJ/mol) = -88.0442
  --------------------
  Classical Frozen Decomposition:
  --------------------
   E_cls_elec  (CLS ELEC)  (kJ/mol) = -165.6271
   E_cls_pauli (CLS PAULI) (kJ/mol) = 508.7943
[E_mod_pauli (MOD PAULI) (kJ/mol) = 524.4817 (CLS PAULI - DISP from orthogonal decomposition) ]
  --------------------
--------------------

Simplified EDA Summary (kJ/mol)
--------------------
PREPARATION    0.0000
FROZEN       358.8545    (does not include dispersion)
[PAULI          428.0560]    (if this is negligible, then frozen describes electrostatics)
DISPERSION    -15.6873
POLARIZATION -66.1567
CHARGE TRANSFER -294.7812
TOTAL          -17.7707    (PRP + FRZ + DISP + POL + CT)
--------------------

作者
Author: myzpku 时间: 2019-10-23 06:35
建议参考手册https://manual.q-chem.com/5.2/Ch13.S7.SS3.html

作者
Author: lu589 时间: 2019-10-24 10:13

myzpku 发表于 2019-10-23 06:35
建议参考手册https://manual.q-chem.com/5.2/Ch13.S7.SS3.html

好的，谢谢你

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