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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

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sobereva

发布时间: 2019-3-4 06:11

正文摘要:

注：如今非常推荐用sobEDA方法做能量项随二聚体间距离变化的扫描，sobEDA比SAPT普适得多，而且速度快得多，内存消耗少得多，结合我给的脚本做扫描极为方便。具体做法在《使用sobEDA和sobEDAw方法做非常准确、快速、 ...

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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

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 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

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 2021-1-12 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

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 2021-1-11 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.

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 ?

zako 发表于 Post on 2020-4-19 04:48:53

Dear snljty,
Thank you very very much.

snljty 发表于 Post on 2020-4-10 21:33:59

zako 发表于 2020-4-10 20:23
about the conda package, should i install the miniconda, anaconda, which one ?

Actually you do not need conda indeed. Just make sure you have numpy (maybe a little others) package of python is properly installed. For Debian/Ubuntu/Linux Mint users you can directly use "sudo apt install psi4" to install psi4. For Fedora/Cent OS/Red Hat users I have not tested, but you can try "sudo yum install psi4".

zako 发表于 Post on 2020-4-10 20:23:18

about the conda package, should i install the miniconda, anaconda, which one ?

sobereva 发表于 Post on 2020-4-4 05:35:06

zako 发表于 2020-4-1 06:54
Pleeese, should we follow letterly the tutorial in youtube to install Psi4? Some steps are incompreh ...

Steps are described in this article
使用PSI4做对称匹配微扰理论(SAPT)能量分解计算
http://sobereva.com/526（http://bbs.keinsci.com/thread-15902-1-1.html）

zako 发表于 Post on 2020-4-1 06:54:16

Pleeese, should we follow letterly the tutorial in youtube to install Psi4? Some steps are incomprehensible. We need your assistance Professor Tian about the installation process.

captain 发表于 Post on 2019-12-22 19:56:55

sobereva 发表于 2019-12-22 19:38
没事，不用管

好的谢大神！

sobereva 发表于 Post on 2019-12-22 19:38:28

captain 发表于 2019-12-22 18:40
请问大神
每次SAPT计算后，输出文件和结果看起来都是正常的。
但是终端提示：

没事，不用管

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