Multiwfn forum

Dear Tian
Could you double-check the code, please?

For a cube with more density distribution, I get less ODI.

The integral over dr in ODI (dens) is the whole of the lattice, right?

I have uploaded the images of two cube files. the first is band number 307_alpha, and the second is band number 309_alpha.

For the first I get ODI=7.88 and for the second I get 26.78

for two images I set an iso-surface value of 0.001.

I can email these cubes if you need them.

Thanks
Reza
=========================================
307_alpha with ODI of 7.88:

===============================================
309_alpha with ODI of 26.78:

=====================================================

Dear Tian,
I have emailed two cube files for two bands of doped TiO2.

To be sure, let me check:
f-: how much the site is ready to donate its electron. means that how much the site is nucleophile.

f0: how much the site is ready for sharing electron and forming covalent bond.

f+: how much the site like to get more electrons. For example, by leaving H+ and getting minus charge.

So, O* atom in strong acids containing COO*H group should have high f+ and low f-.

Is it right?

Thanks. Solved.
Now I finished calculating three wfn files by running parallel job by invoking g16. I calculated quantitative indices (Number 2 in list). the program saved me a file named CDFT.txt.

I used B3LYP/6-31++G** for calculating WFNs. But in CDFT.txt I see following comment at the top of the file:

Note: the E(HOMO) of TCE used for evaluating nucleophilicity index is the value evaluated at B3LYP/6-31G* level

Well, I defined B3LYP/6-31++G** during all steps whenever it needed. I want to report the data in paper. How can force Multiwfn to use my level (B3LYP/6-31++G**) for above comment? Please note that I successfully defined my level in previous invoking steps, and I checked it in generated GJF files before running by G16.

Thanks

Very thanks. I hope that in the future Multiwfn could read and manipulate periodic jobs. My another question is that when I use density.cube and esp.cube (according to the above method), the summary analysis in Multiwfn says that positive surface area is 0.000 and positive average value is also NaN.
My charge data in FHI-aims show that in Al-doped graphene, Al has positive charge and carbons have near to zero but negative charges. In VMD, the color scale bar shows that Al has negative ESP, and C atoms have positive ESP. I have attached both figures. I think if this problem is solved, I could use the ESP figures in the paper.
Very thanks

Hi, Thanks for your efforts. I tested above method for my system (periodic Al-doped Graphene), and could generate the pdb file to enter in VMD. However, as you see in the attached file, the origin shifted. In FHI-aims, the origin for my system has been defined in:
     cube origin       7.5089      4.3246      9.9289
    cube edge 100      0.1500     -0.0868     -0.0012
    cube edge 100      0.0002      0.1733     -0.0002
    cube edge 100      0.0000      0.0000      0.2000

which shows the origin is x=7.5089, y=4.3246, and z=9.9289.
But seems that Multiwfn automatically choose (0,0,0) for the origin. I have two problems:
1- setting the origin in (7.5089, 4.3246, 9.9289)
2- how to remove layer in the z=20 of the cell (upper layer).

OK. Thanks. I will test.

Please remember that the FHI-aims code is based on NAO (numeric atomic orbitals) similar to Dmol3.