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Many thanks for the answer, Tian!
Just another question related.
By commands 12 and 6, I can calculate the vdW volume (e.g., enclosed by isosurface of electron density of 0.001 a.u.). Is it possible to obtain the dimensions of the smallest possible box that contains this volume in specific? If yes, how could you do that?
Thanks in advance.
Best,
Hello,
I think the method illustrated in Section 4.100.21.1 of Multiwfn manual is what you need.
Best,
Tian
Dear friends,
I would like to know when calculating the volume, is it possible to obtain the dimensions of the smallest possible box that contains the molecule through Multiwfn?
If yes, how could you do that?
Thanks in advance!
Best,
Dear friends, I'm new to the forum, sorry in advance if I make any mistakes.
Could you kindly guide me on how to calculate the volume of a molecule using the Multiwfn software?
How could I calculate the volume of a methane molecule, for example, using outputs from the Gaussian or psi4 software?
Could you kindly provide me with an example for this task?
Thanks in advance.
Best regards,
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