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#1 2022-09-08 15:57:16
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 54
Activation Strain Model
Hi,
Does the "Activation Strain Model" Method exist in Multiwfn, or does it have one similar to it?
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#3 2022-09-11 06:31:17
- rikaaardoss
- Member
- Registered: 2020-07-29
- Posts: 22
Re: Activation Strain Model
Hello!, sorry to intrude, but no specific software is required to perform ASM calculations. It is only necessary to calculate the distortion energy (or also called preparation energy) and the interaction energy.
The former is calculated from the difference of the formed complex (independent of whether it is a local minimum or a transition state) and the free (i.e. optimized) fragments. Then, the interaction energy can be calculated through the difference of the energy of the complex and the fragments in the geometries they have in the complex (this is done through an SP calculation).
The ASM is also called the distortion/interaction model and was proposed by K. Houk, the studies of Houk's group emphasize mostly on the distortion energy, while bickelhaupt and the proponents of the ASM give more importance to the interaction energy and the energy decomposition analysis. But strictly speaking, that is already more EDA than ASM (or D-I model). Personally, what I have done with multiwfn by way of exploration is to perform a simple-EDA, however sometimes this analysis is somewhat incomplete or cumbersome to calculate (due to the need to calculate dispersion energies).
One suggestion for Multiwfn developers would be to be able to calculate the distortion and interaction energies through the IRC, I believe this would be relatively simple to implement, my programming skills are quite limited, however, I would like to be able to participate in the implementation through the application in a number of systems of interest.
Best regards and many thanks to developers
R.
Last edited by rikaaardoss (2022-09-11 07:01:40)
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#5 2022-09-13 22:19:38
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 54
Re: Activation Strain Model
thanks rikaaardoss, it's helpful
Hello!, sorry to intrude, but no specific software is required to perform ASM calculations. It is only necessary to calculate the distortion energy (or also called preparation energy) and the interaction energy.
The former is calculated from the difference of the formed complex (independent of whether it is a local minimum or a transition state) and the free (i.e. optimized) fragments. Then, the interaction energy can be calculated through the difference of the energy of the complex and the fragments in the geometries they have in the complex (this is done through an SP calculation).
The ASM is also called the distortion/interaction model and was proposed by K. Houk, the studies of Houk's group emphasize mostly on the distortion energy, while bickelhaupt and the proponents of the ASM give more importance to the interaction energy and the energy decomposition analysis. But strictly speaking, that is already more EDA than ASM (or D-I model). Personally, what I have done with multiwfn by way of exploration is to perform a simple-EDA, however sometimes this analysis is somewhat incomplete or cumbersome to calculate (due to the need to calculate dispersion energies).
One suggestion for Multiwfn developers would be to be able to calculate the distortion and interaction energies through the IRC, I believe this would be relatively simple to implement, my programming skills are quite limited, however, I would like to be able to participate in the implementation through the application in a number of systems of interest.
Best regards and many thanks to developers
R.
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