考察SAPT能量分解的能量项随分子二聚体间距变化的简单方法

zako · 发表于 Post on 2020-4-19 04:48:53

Dear snljty,
Thank you very very much.

mekelleche · 发表于 Post on 2021-1-10 16:15:53

本帖最后由 mekelleche 于 2021-1-10 16:44 编辑

Is it possible to analyse a transition state of an organic reaction (example : cycloaddition) by sapt using Psi4 ?

sobereva · 发表于 Post on 2021-1-11 02:37:14

mekelleche 发表于 2021-1-10 16:15
Is it possible to analyse a transition state of an organic reaction (example : cycloaddition) by sap ...

SAPT assumes that interfragment interaction is relatively weak (since it is based on perturbation theory), the two fragments should not interact with each other via chemical bonding (very strong interaction), hence SAPT is not well-suited for analyzing TS.

aitouna · 发表于 Post on 2021-1-11 05:36:18

本帖最后由 aitouna 于 2021-1-11 06:12 编辑

sobereva 发表于 2021-1-11 02:37
SAPT assumes that interfragment interaction is relatively weak (since it is based on perturbation ...

Dear mekelleche, thank you for asking that question, and thank you very much Professor Tian LU for your convincing answer, could you please nominate some suited tools to analyse the transition state by energy decomposition.

sobereva · 发表于 Post on 2021-1-12 07:30:05

aitouna 发表于 2021-1-11 05:36
Dear mekelleche, thank you for asking that question, and thank you very much Professor Tian LU for ...

Try LMOEDA in GAMESS-US

lqhenwunai · 发表于 Post on 2021-2-5 11:55:10

请问sapt0里面的
Disp20 (SS)       = -0.001622876335 [Eh]
Disp20 (OS)       = -0.001622876335 [Eh]
Exch-Disp20       =    0.000540619581 [Eh]
Exch-Disp20 (SS) =    0.000295146561 [Eh]
Exch-Disp20 (OS) =    0.000245473020 [Eh]

SS, OS分别代表的是什么？same spin 和opposite spin么？
谢谢。

sobereva · 发表于 Post on 2021-2-6 03:45:34

lqhenwunai 发表于 2021-2-5 11:55
请问sapt0里面的
Disp20 (SS) = -0.001622876335 [Eh]
Disp20 (OS) = -0. ...

是

Xiaol · 发表于 Post on 2024-10-23 14:15:41

请问dimerscan能否生成考察A+B二聚体SAPT能量分解的能量项随A分子甲基转动的变化的输入文件

sobereva · 发表于 Post on 2024-10-24 12:25:38

Xiaol 发表于 2024-10-23 14:15
请问dimerscan能否生成考察A+B二聚体SAPT能量分解的能量项随A分子甲基转动的变化的输入文件

不能

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[PSI4] 考察SAPT能量分解的能量项随分子二聚体间距变化的简单方法