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#1 2024-02-05 20:35:14
- jorgescf
- Member
- Registered: 2024-02-05
- Posts: 1
EDA with Multiwfn
I would like to perform an EDA for a cycloaddition reaction. Can anyone help me with instructions to perform it with Multiwfn? Thanks in advance.
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#2 2024-02-05 21:14:45
Re: EDA with Multiwfn
Multiwfn supports different forms of energy decomposition analysis, see Section 3.24 of latest version of Multiwfn for introductions, there are also examples in the manual.
If you need to obtain physical components of interaction energy between fragments at quantum chemistry level, the only method supported by Multiwfn is the sobEDA and sobEDAw recently proposed by me, note that this function not only needs Multiwfn but also requires Linux version of Gaussian 16. Please check original paper:
Tian Lu and Qinxue Chen, Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory, J. Phys. Chem. A, 127, 7023−7035 (2023)
(There is a very detailed tutorial at http://sobereva.com/soft/sobEDA_tutorial.zip)
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