Multiwfn forum

Increasing number of grid point will not evidently affect the observed result.

Please take care of the calculation equation of Pauli potential used in Multiwfn (part 60 of Section 2.7 of Multiwfn manual). As you can see there are three component terms in the case of ispecial=0, you can individually plot them via Multiwfn to understand the detail. In which, Weizsacker potential (Vw) corresponds to iuserfunc=4, exchange-correlation potential (V_XC) corresponds to iuserfunc=1100.
BTW: Note that the position of nucleus is a singular point of the nuclear attractive potential in ESP, Multiwfn arbitrarily sets nuclear contribution to ESP at this point to 1000 a.u.

Because of approximations, such as approximated V_XC and finite-sized basis set, the resulting curve may not be well consistent with analyical solution.

In this case, your steps are correct.

Using iuserfunc=60 is correct. But as I mentioned, I cannot reproduce your observation, at least for Ar atom... More detailed information, such as input file, all commands you inputted in Multiwfn, the result, should be given.

I am not an expert in this aspect, you may check EET review WIREs Comput Mol Sci. 2018, e1392 DOI: 10.1002/wcms.1392, and the EET keyword in Gaussian manual, which may be useful.

There is no necessary contradiction. For example, MOLOPT basis set in CP2K is fully generally contracted, while it is used in combination with GTH pseudopotential. I suggest checking original paper of MOLOPT: THE JOURNAL OF CHEMICAL PHYSICS, 127, 114105 (2007).

Multiwfn doesn't directly support .dat file. For GAMESS-US users, one can obtain .wfn file from .dat file and then use it as Multiwfn input file, please check beginning part of Chapter 4 of Multiwfn manual on how to do.

After that, you can use Multiwfn to perform a wide variety of analyses, including calculating grid data of electron density around the interested region using main function 5, please check Section 4.5 of manual for examples. The region to be calculated can be flexibly defined, see Section 3.6 of manual about the different modes for setting up grids.

It is not possible to use wB97X-D3(BJ) in G16, but ORCA supports it.

As I noted earlier, this depends on how the surface is defined. If it is defined as isosurface of electron density, then "a" will be a constant for all atoms and all molecules, making the discussion completely meaningless.

HELP and HELV, in their original paper, were used to characterize lone pair, it seems that you hope to use them to study bonding ELF basin, this might also make sense but I am not fully sure.

You may visualize other basins surrounding the An to try to identify their meaning, I think they should not be significant and thus can be ignored if your purpose is simply studying bonding.

By the way, to greatly save computational cost of basin analysis of ELF for large systems like this, you can properly define the box when setting up grid so that the box only cover the An atom and coordination atoms around it.

Dear James Kress,

Unfortunately, NPA analysis has not been implemented yet, I'm really too busy in recent years. But I *definitively* will make it supported in Multiwfn in the future.

Best regards,

Tian

Hello,

If you have .molden file of a crystal (usually generated by CP2K program), you can use Multiwfn to perform a lot of analyses; however, not all functions support periodic systems. The functions formally support periodic cases are explicitly listed in Section 2.9 of latest version of Multiwfn manual.

I fully understand your situation. I just updated Multiwfn 3.8(dev) on the official website, now you can choose "13 Invert gradient vectors" in post-processing menu to invert the arrows on gradient lines.

BTW: Your image is very nice

If you are plotting "Gradient lines map with/without contour lines", you can multiply the ESP data by -1 so that the direction of arrows corresponds to electric field, and meantime changing plotting setting of contour lines to exchange solid and dashed styles.

Dear Dirk,

This doesn't need a new option. Just select option "-7 Multiply the current data by a factor" in the post-processing menu, and then input -1. Then if you plot the map again by option -1, you will find the arrow direction has been reversed.

Best,

Tian

Dear Serhii,

For ORCA users, at the present, please just manually calculate all atomic .wfn files, and I suggest performing fractional occupied atomic .wfn file, in this case the somewhat artificial sphericalization is not needed. As an example, this kind of atomic .wfn file of oxygen can be calculated as follows

! B3LYP pcseg-1
%scf FracOcc true end
* xyz   0   1
O  0. 0. 0.
*

From the result you can see

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV) 
   0   1.0000     -19.223809      -523.1064 
   1   1.0000      -0.867475       -23.6052 
   2   0.3333      -0.233739        -6.3604 
   3   0.3333      -0.233666        -6.3584 
   4   0.3333      -0.233640        -6.3577 
   5   0.0000       0.800772        21.7901 
   6   0.0000       0.800840        21.7920 
...

It is evident that the only one beta 2p electron uniformly distributes on the three 2p orbitals, that means this atomic .wfn file is in perfect spherical configuration.

Best,

Tian