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作者
Author: skdmax 时间: 2023-11-3 07:53
标题: 已解决，请删帖
本帖最后由 skdmax 于 2023-11-6 22:54 编辑

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作者
Author: wzkchem5 时间: 2023-11-3 14:22
这个简单，用orca的LED方法做分析就行了
按当前算出来的能量，自旋态不变化是合理的。但需要考虑可能DFT算出来的能量差不靠谱。过渡金属体系，不同自旋态之间能量误差大于15kcal/mol都是很常见的。

作者
Author: skdmax 时间: 2023-11-3 14:39
本帖最后由 skdmax 于 2023-11-3 14:40 编辑

wzkchem5 发表于 2023-11-3 14:22
这个简单，用orca的LED方法做分析就行了
按当前算出来的能量，自旋态不变化是合理的。但需要考虑可能DFT算 ...

谢谢您的回复，我这个体系还不小，我试试看看。现在用了SobEDAw做了分析，但是感觉不太好跟氢键直接对应。麻烦您帮忙看一下，谢谢！

#p b3lyp/def2tzvpp em=gd3bj ExtraLinks=L608 nosymm

*************************
***** Final results *****  SobEDA results
*************************

Total interaction energy: -10.61 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): -38.08 kcal/mol
Exchange (E_x): -38.39 kcal/mol
Pauli repulsion (E_rep): 133.46 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep):    95.07 kcal/mol
Orbital (E_orb): -42.72 kcal/mol
DFT correlation (E_DFTc): -13.27 kcal/mol
Dispersion correction (E_dc): -11.61 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -24.88 kcal/mol

Please do not forget to cite original paper of Multiwfn program and sobEDA method in your work!

SobEDAw results
*************************
***** Final results ***** SobEDAw results
*************************

Total interaction energy: -10.61 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): -38.08 kcal/mol
Exchange (E_x): -38.39 kcal/mol
Pauli repulsion (E_rep): 133.46 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep):    95.07 kcal/mol
Orbital (E_orb): -42.72 kcal/mol
DFT correlation (E_DFTc): -13.27 kcal/mol
Dispersion correction (E_dc): -11.61 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -24.88 kcal/mol

Variant of sobEDA for weak interaction (sobEDAw):
Note: 75.80% DFT correlation is combined with dispersion correction to yield a SAPT-like dispersion term
Electrostatic (E_els): -38.08 kcal/mol
Exchange-repulsion (including scaled DFT correlation):    91.86 kcal/mol
Orbital (E_orb): -42.72 kcal/mol
Dispersion (E_disp): -21.67 kcal/mol

Please do not forget to cite original paper of Multiwfn program and sobEDA method in your work!

作者
Author: sobereva 时间: 2023-11-4 09:37
sobEDA/sobEDAw给出的是片段间的总相互作用能，仅当片段间几乎只有氢键作用时才能视为是对氢键进行分析。
适当情况下，可以考虑对片段进行旋转，仅主要保留氢键，再用sobEDA/sobEDAw的结果进行讨论。

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