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#1 Re: Multiwfn and wavefunction analysis » Calculation of charges with ghost atoms » 2024-08-12 14:02:28
Hello, I have an additional question about this topic.
For a 4-site model of H2O (like in the figure), in which the charges are placed on the H atoms and at point M. Is there any way to not consider the O atom and only at point M in the charges calculation?
I know how to place an additional fitting center at point M but I don't know how to disregard atom point O. How could I do this in Multiwfn?
Thanks in advance.
Best,
#2 Re: Multiwfn and wavefunction analysis » Calculation of charges with ghost atoms » 2024-07-04 03:31:59
I have one final question.
I calculated the charges for O2 considering an additional fitting center. For the CHELPG method, the O charges differed slightly, while for the RESP the charges of the O values were the same.
Is there any way that I can force the O charges for the CHELPG method to be equal? Or is this difference already expected in this method?
Results for CHELPG:
Results for RESP:
#3 Re: Multiwfn and wavefunction analysis » Calculation of charges with ghost atoms » 2024-07-03 18:53:56
Thank you very much for your kindness, Tian Lu.
I will investigate the points you mentioned in the manual.
Multiwfn has a lot of features, I'm impressed!
Best,
#4 Re: Multiwfn and wavefunction analysis » Calculation of charges with ghost atoms » 2024-07-01 16:30:13
Complementing: my idea is to obtain partial charges because I am developing a force field to be used in molecular dynamics simulations.
#5 Multiwfn and wavefunction analysis » Calculation of charges with ghost atoms » 2024-07-01 11:32:10
- e119340
- Replies: 7
Dear friends,
I need to calculate the CHELPG charges for the O2 molecule in a 3-site model (2 O atoms and a ghost atom at the center of mass).
Would it be possible to do this in Multiwfn? I.e., calculate the charges considering a ghost atom?
If anyone is familiar with the psi4 software, which output from the psi4 software should I use as input to the Multiwfn software to calculate CHELPG charges?
Thanks in advance.
#6 Re: Multiwfn and wavefunction analysis » Dimensions of the smallest possible box that contains the molecule » 2024-04-09 11:50:42
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
#7 Multiwfn and wavefunction analysis » Dimensions of the smallest possible box that contains the molecule » 2024-04-08 19:29:30
- e119340
- Replies: 3
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,
#8 Multiwfn and wavefunction analysis » Calculating the volume of a molecule » 2023-10-06 15:02:09
- e119340
- Replies: 1
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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