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#1 Re: Multiwfn and wavefunction analysis ? NBO population analysis bond order MULTIWFN ? 2025-06-10 07:53:12
Dear Prof Tian Lu,
Thank you so much for your reply, it helps me a lot !
My best
Alessio
#2 Multiwfn and wavefunction analysis ? NBO population analysis bond order MULTIWFN ? 2025-06-09 14:43:38
- alessiomacorano
- Replies: 2
Dear Prof Tian Lu,
First of all, thank you very much for your outstanding work on the Multiwfn software.
I have a question regarding bond order analysis. In the paper "Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors", the authors used the keyword pop=(full,mbs,hirshfeld,nbo6read) in Gaussian to extract NBO-based bond orders via the licensed NBO 6.0 program.
Is it possible to obtain similar bond order information from NBO population analysis using Multiwfn instead?
My best
Alessio
#3 Re: Multiwfn and wavefunction analysis ? Population analysis ? 2024-05-10 12:47:31
Dear Prof Tian Lu,
Thank you so much for your reply that's clarified a lot for me !!
Thanks a lot
Have a good week-end
My best
Alessio
#4 Multiwfn and wavefunction analysis ? Population analysis ? 2024-05-10 10:01:55
- alessiomacorano
- Replies: 3
Dear Prof Tian Lu,
I'm wondering if I could ask you one question about the population analysis, because i'd like to obtain the partial charges.
Is the QTAIM very reliable respect to the NPA, Mulliken and NBO analysis ?
moreover considering one molecules and trying different population analysis methods, how to know whcih could be the best ?
Thank a lot
My best
Alessio Macorano
#5 Re: Multiwfn and wavefunction analysis ? molecular descriptors for electron densities ? 2024-01-31 01:48:28
Dear Professor Tian Lu,
Thank you so much
I will check in that section.
Best
Alessio
#6 Multiwfn and wavefunction analysis ? molecular descriptors for electron densities ? 2024-01-18 17:43:30
- alessiomacorano
- Replies: 2
Dear Prof Tian Lu
Regarding to Electron density we are used to visualize them for a molecule, I would like to ask you how can I instead obtain a molecular descriptors to quantify the electron density, clearly I think that the total electron density cannot be quantified, but maybe in specific regions like HOMO and LUMO, yes.
Probably I miss to see the example in MULTIWFN.
Thank you for your work !!
Alessio
#7 Re: Multiwfn and wavefunction analysis ? Polar surface area ? 2024-01-12 16:48:49
Dear Prof Tian Lu, probably I think that the different value from Multiwfn and pubchem are different because from pubchem the polar surface area is calculated with Cactvus software (which probably, I'm checking in the meantime) used the topological polar surface area defined by Peter ERTL in his paper.
Probably this can take into account for the difference.
Regarding to the Polar surface area from MULTIWFN do you have more reference apart the manual, I ask you for the ongoing publication.
Thank you so much !!
Alessio Macorano
#8 Multiwfn and wavefunction analysis ? Polar surface area ? 2023-12-19 21:24:39
- alessiomacorano
- Replies: 3
Dear Prof Tian Lu
I would like to ask you one question about the topological surface analysis from .fchk of Gaussian or related QM software, the .fchk are generated from chk with b3lyp/6-311++g(d,p) with SMD implicit model solvent water.
On some drug like molecules i would like to use PSA (polar surface area) as molecular descriptors.
To do this i tried to calculate with multiwfn software from .fchk of Gaussian 16 software, but I obtain different values of PSA respect to Pubchem for example, and I don't understand why.
Maybe the difference is for the implicit model solvent ? should i have to consider in gas phase ?
Thank you so much for your work and this forum
Alessio
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