Multiwfn forum

Multiwfn doesn't provide this feature, please export vector field as .txt file and try to visualize the field via e.g. Origin

According to my experience, def2-TZVP is safe for any wavefunction analysis.

I am not sure if the code is fully correct, please compare the result with published values, what I can say is that the format and utilization of variable/arrays look reasonable. If you find the result is correct and in line with with published values, please let me know and I would like to include it into official source code.

1 Yes. U and S are not determined linearly with respect to frequencies.
2 AFAIK, no known literature reported it
3 When using DFT, distribution of integration grids usually does not satisfy molecular symmetry. To make the degeneracy better, you can use better integration grid (e.g. int=superfine with CPHF=grid=fine)
4 Yes

1 sobEDAw was not parameterized for transition metals
2 Solely using def2 is good, note that accuracy of SDD pseudopotential basis set is worse than def2-TZVP
3 You can use any appropriate level to perform geometry optimization.

Yes, it should be applied to all systems involved in sobEDA calculation.

1 You can install Multiwfn in your private user directory, you must have privilege. Also you can consider to run commands in sobEDA.sh manually, for all commands involving g16, run them on remote server, while run all other commands in Linux environment of your local machine.

2 The most important value of ETS-NOCV is decomposing E_orb term between fragments. However, EDA-SBL decomposes total energy of a system, there is no correlation between them.

Hello,

1 Neither the steric term nor quantum term in EDA-SBL fully correlate to steric effect in common sense.
To characterize steric effect between fragments, I would like to suggest calculating Pauli repulsion term in sobEDA energy decomposition method, see J. Phys. Chem. A 2023, 127, 7023−7035. sobEDA is very easy to use if you have Gaussian 16 and Multiwfn.

2 EDA-SBL and ETS-NOCV have very different theoretical framework, the former treats the system as a whole, while the latter focus on analyzing interfragment interactions, there is no any direct correlation between them.

1 In the interface of defining plotting plane in main function 4, there are many choices, if you are confused, please check Section 3.5 of Multiwfn manual for explanation.

2 If your actual system is under solvent environment, considering solvation model is always recommended. Even for low-polar solvents, their polarization effect on solute wavefunction is nonnegligible.

Hello,

Currently there are two forms of PAEM in Multiwfn, corresponding to user-defined functions 33 and 34. The source code is "real*8 function PAEM(x,y,z,itype)" in function.f90, user-defined functions 33 and 34 correspond to itype=1 and 2, respectively.

In the case of itype=1, the most expensive part is calling subroutine genGTFattmat to construct nuclear attraction potential integral matrix, which was written very early based on slow algorithm (similar to the oldest slow version of ESP code).

In the case of itype=2, ESP is directly evaluated, and can take advantage of libreta. (If you are using latest version of Multiwfn and evaluating PAEM in this way, from prompts on screen you will find libreta is automatically initialized before formal calculation)

It seems possible to significantly accelerate subroutine genGTFattmat by properly adapting code of libreta, but I haven't explored this point.

I've sent to mm.mohammed@nrc.sci.eg
The new images look much more reasonable.

Hello,

The developer knows more than me. At least, I found the simulated emission spectrum in this way is correct. Maybe it was designed in that way.

The maps look very weird. Perhaps the isovalue was not properly set (should be too small). Without your structure file I cannot reproduce your result and clearly answer this question.

If you only want to study interaction between amino acids and ligand, you can remove all other parts.

I need your full output file and fchk file to find reason.