intermolecular calculation procedure

moiumuio · 发表于 Post on 2024-2-22 17:33:46

本帖最后由 moiumuio 于 2024-2-23 00:54 编辑

Hi, I want to calculate the intermolecular interaction (energy, bonding distance and further analysis like RDG) for my new structure healing polymer through DFT. I want to ask if I have to do the Freq (vibration) together with optimization or I just need to do optimization only. Thanks in advance.

wzkchem5 · 发表于 Post on 2024-2-22 18:47:07

There is no such thing as "calculate the intermolecular" (intermolecular is an adjective, not a noun). Do you mean calculating intermolecular binding energies? Or intermolecular dispersion energies? Or intermolecular reaction energies? Or other intermolecular quantities?

sobereva · 发表于 Post on 2024-2-22 19:25:47

Usually, without special reason (such as computational cost is prohibitively high), you always need to perform frequency analysis after geometry optimization to confirm that the converged geometry is meaningful.

moiumuio · 发表于 Post on 2024-2-23 00:50:52

本帖最后由 moiumuio 于 2024-2-23 00:57 编辑

wzkchem5 发表于 2024-2-22 18:47
There is no such thing as "calculate the intermolecular" (intermolecular is an adjective, not a noun ...

Sorry my bad that I didn't double check my words. It should be: "intermolecular interaction". Thank you

moiumuio · 发表于 Post on 2024-2-23 00:51:46

sobereva 发表于 2024-2-22 19:25
Usually, without special reason (such as computational cost is prohibitively high), you always need ...

Appreciate prof.

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[新手求助] intermolecular calculation procedure