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#1 Re: Multiwfn and wavefunction analysis » Chalcogen interaction not picked up with AIM » 2025-02-17 08:21:20
Fantastic, I'll have a look into those. Thanks again, Tian.
#2 Re: Multiwfn and wavefunction analysis » Chalcogen interaction not picked up with AIM » 2025-02-15 08:50:04
Ah I didn't realise this was implemented in mwfn. Good tip, thank you. I did run the RDG analyses too and found similar very weak interactions.
If you do a torsion scan, there is a net energetic stability with this configuration. After discussion with others, a colleague believes it's mostly electrostatic. He did an IQA calculation, which I don't have access to and mwfn doesn't support. One could get similar from a SAPT calculation but the only method similar in mwfn from what I can see is sobEDA, which requires Gaussian. Are there other mwfn options?
#3 Multiwfn and wavefunction analysis » Chalcogen interaction not picked up with AIM » 2025-02-14 08:28:12
- corey.taylor
- Replies: 4
Hi all,
I was reading a paper on intramolecular interactions involving Sulfur and Nitrogen (https://pubs.acs.org/doi/epdf/10.1021/j … le_openPDF) and the Fig 2 on page 3 (see attached).
I wanted to see if I could verify that an interaction is present and ran a DFT opt (B3LYP/def2-TZVPPD) and then the AIM modules in mwfn but it wasn't able to find a BCP between those two atoms.
Their hypothesis for how it occurs seems clear enough (basic donation into the σ* C-S orbital) so shouldn't this be visible with AIM? If not, how else could one try to verify the presence of an interaction there? Is it usual that AIM doesn't always find CPs for these sorts of interactions?
Things I've tried in mwfn:
- Setting the scale factor to 0.5
- option with 1000 starting points around each atom (ran this twice)
Other things I'm considering;
- Heavier hybrid (M06) or range-separate functional (e.g. B97)
- basin analysis to calculate DIs.
- heavier method (e.g. MP2).
I don't think just using a heavier method necessarily solves the issue, though. Any insights or hints?
#4 Re: Multiwfn and wavefunction analysis » Kenny's Vα(r) h-bond descriptor » 2024-02-09 17:46:35
Absolutely awesome as usual, Tian. Cheers.
#5 Multiwfn and wavefunction analysis » Kenny's Vα(r) h-bond descriptor » 2024-02-08 08:26:57
- corey.taylor
- Replies: 2
Hi guys. Just curious if there something similar to Peter Kenny's h-bond descriptor implemented in MWFN
(https://pubs.acs.org/doi/10.1021/ci9000234)? Seems only to be available in Gaussian. Maybe there's a superior acidity descriptor (e.g. Fukui index)?
#6 Re: Multiwfn and wavefunction analysis » Extended Charge Decomposition Analysis » 2018-04-19 14:32:21
Hi Tian,
In terms of ECDA, would you say that a combined DFT/non-diffuse basis set approach would be valid for a pi-pi system? So, for example, PBE/Def2-TZVPP against two stacked rings (Bz and Bzfuranone).
#7 Re: Multiwfn and wavefunction analysis » Error with Orca-made *.wfn » 2018-04-09 10:45:59
Hi Tian,
I tried upping the KMP_STACKSIZE to ~2Gb (export KMP_STACKSIZE=2000000000) in my .bashrc and my SysV memory should have been more than enough based on what's in the manual.
$ /sbin/sysctl -a|grep shmmax
[...]
kernel.shmmax = 18446744073692774399
[...]However, the program kept segfaulting at the same point. Reading in of files only worked when I made the stacksize unlimited as per the manual (ulimit -s unlimited). For your information, I'm running Debian 8.7 (Jessie), ~24Gb RAM, i7-4770 CPU x 8 cores.
Thanks very much again for your help.
#8 Re: Multiwfn and wavefunction analysis » Error with Orca-made *.wfn » 2018-04-05 12:06:27
Hi Tian and perhaps others with some experience,
I have also tried using Orca output with MultiWfn and with regards some analyses I've tried, QTAIM for example, things seem to work okay. I am however having a couple of problems with the following:
- When converting from Orca .gbw to .wfn using orca_2aim, sometimes the .wfn makes the program crash, as stated at the time of crash. Does this happen often enough that there is no point using the Orca-generated .wfn? Is there any disadvantage to using the molden file generated by orca_2mkl, such as data not included which is in the .wfn or are they largely equivalent?
- I tried invoking the CDA module with a pi-pi system as per the tutorial on 4.16 of the manual. I loaded the complex .molden file (again generated by orca_2mkl) and it was able to read it with seemingly no problem. It was also able to read the two 'fragments' and was seemingly processing them when the software segfaulted. Is this because there's a problem with the files themselves or data missing from an option in Orca I should have specified with the calculation or some other reason perhaps?
The output leading up to the crash looks like this:
16
Citation of generalized CDA method used in Multiwfn and original CDA method
GCDA: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015), http://dx.doi.org/10.12677/JAPC.2015.44013
CDA: Stefan Dapprich, Gernot Frenking, J. Phys. Chem., 99, 9352-9362 (1995)
How many fragments do you want to define? e.g. 2
2
Loading... Please wait
Alpha electrons: 87 Beta electrons: 87 Multiplicity: 1
The number of atoms in complex: 47
The number of basis functions in complex: 882
Input Gaussian .fch file of fragment 1
/MD1_taylorc/Pim1/MD/3UMW/LiteratureLig/Snapshots/4MBL/03_26L/S4MBL_26L_opt_3.molden
Alpha electrons: 39 Beta electrons: 39 Multiplicity: 1
The number of basis functions in this fragment: 389
The number of atoms in this fragment: 19
Input Gaussian .fch file of fragment 2
/MD1_taylorc/Pim1/MD/3UMW/LiteratureLig/Snapshots/4MBL/02_Phe49/S4MBL_Phe49_opt.molden
Alpha electrons: 48 Beta electrons: 48 Multiplicity: 1
The number of basis functions in this fragment: 493
The number of atoms in this fragment: 28
Loading orbitals information for complex...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
etc.
[...]
Loading orbitals information for fragment 1...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
etc.
[...]
Loading orbitals information for fragment 2...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
etc.
[...]
Reloading S4MBL_complex_opt_4.molden
Calculating, please wait...
Segmentation faultAppreciate any insight you can offer, cheers all and cheers for creating a super useful program. Especially nice to implement aNCI!
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