| 查看: 772 | 回复: 0 | |||
[求助]
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) -------------------- |
回复此楼» 猜你喜欢
招贤纳博（已结束）
已经有29人回复
-
表征测试机构后台私聊我
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有234人回复
-
Coordination Chemistry Reviews
已经有1人回复
-
请问现在还有电池材料方向的博导招人吗
已经有4人回复
