problem with bader and voronoi analysis from cube file

[tanguy]

Dear all,

I would like to perform a bader and voronoi analysis from a cube file but a encounter problems.
The system I am studying is a dimer of two molecules. Normally, a partial charge transfer occurs between the two molecules and I would like to quantify them.
For that purpose, I am using the program ORCA from which I can create a cube file. I am then using the bader program to perform a bader and a voronoi analysis in order to obtain the charges.
I have problem visit both the bader and the voronoi analysis.

For the bader analysis, the calculation is performed without problems but the charges I calculate look really strange. Here is the results I obtain:

# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 -2.4119 1.2652 2.5290 6.3766 0.7369 436.3695
2 -2.4121 -1.2705 2.5258 6.3891 0.7358 436.3695
3 -0.0682 -2.6859 2.5377 5.2978 0.7998 85.7316
4 2.2732 -1.2710 2.6515 6.0093 0.7580 433.8747
5 2.2734 1.2647 2.6547 6.0162 0.7584 432.9675
6 -0.0678 2.6802 2.5446 5.2644 0.8023 85.5048
7 -4.1794 2.2963 2.4819 0.0000 0.0000 0.0000
8 -4.1798 -2.3012 2.4761 0.0000 0.0000 0.0000
9 4.0409 -2.3020 2.6966 0.0000 0.0000 0.0000
10 4.0413 2.2953 2.7025 0.0000 0.0000 0.0000
11 -0.0652 5.2640 2.4584 4.7748 0.5190 150.8242
12 -0.0660 -5.2695 2.4448 4.7958 0.5161 149.4634
13 -2.3531 -6.6919 2.2829 3.7852 0.3775 135.8552
14 2.2263 -6.6923 2.4055 3.9746 0.3687 131.9995
15 -2.3519 6.6875 2.2993 3.8342 0.3744 137.6696
16 2.2271 6.6868 2.4229 3.9167 0.3688 130.8655
17 4.0800 -7.8133 2.3450 8.4367 0.7337 1279.3974
18 -4.2014 -7.8123 2.1248 7.1771 0.7770 1307.0674
19 -4.1990 7.8087 2.1341 7.1608 0.7734 1305.2530
20 4.0804 7.8086 2.3645 8.5780 0.7330 1278.4902
21 -2.3308 -7.7273 -3.4724 0.0000 0.0000 0.0000
22 -1.1635 -6.0444 -3.5481 5.3229 0.9063 806.9661
23 1.3490 -6.0450 -3.4805 6.0694 0.7956 852.3268
24 -2.7351 -3.1270 -3.6811 12.5856 0.8457 778.6157
25 2.9269 -3.1284 -3.5289 12.4467 1.0755 760.9251
26 2.5098 -7.7284 -3.3423 0.0000 0.0000 0.0000
27 0.0944 -1.2661 -3.5315 6.3215 0.7908 99.1130
28 0.0949 1.2738 -3.5285 6.2659 0.7807 99.7935
29 -2.7340 3.1359 -3.6740 12.7100 0.8541 779.0693
30 2.9280 3.1350 -3.5217 12.5530 0.6547 764.7807
31 -1.1615 6.0524 -3.5333 5.3449 0.9065 805.1517
32 1.3511 6.0521 -3.4655 6.0781 0.8069 850.9660
33 -2.3281 7.7354 -3.4522 0.0000 0.0000 0.0000
34 2.5124 7.7347 -3.3225 0.0000 0.0000 0.0000
--------------------------------------------------------------------------------
NUMBER OF ELECTRONS: 177.48536

First, I don't understand why the charge on the hydrogen is equal to 0. Then, when I try to calculate the net charge, I obtain completely unrealistic charges ...
Does anybody know why I obtain such unexpected values?

My problem when I trying to calculate the voronoi charges is that it seems to just don't work. If I am trying to obtain the voronoi charges with the following keywords:
bader -c voronoi -n bader MyElDens.cube

It simply print out the following output:
GRID BASED BADER ANALYSIS (v0.26 07/28/09)

OPEN ... MyElDens.cube
GAUSSIAN-STYLE INPUT FILE
FFT-grid: 40 x 40 x 40
CLOSE ... MyElDens.cube

RUN TIME: 0.02 SECONDS

CALCULATING VORONOI CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
bader 0000000000423FE8 Unknown Unknown Unknown
bader 00000000004004BC Unknown Unknown Unknown
bader 00000000004002CE Unknown Unknown Unknown
bader 00000000004A14F7 Unknown Unknown Unknown
bader 00000000004001E9 Unknown Unknown Unknown

Is there somebody who could help me?

Thanks in advance for the help.

Best regards,

Tanguy Van Regemorter

[Wenjie]

Would you please send the cube files that have problems to twj916@mail.utexas.edu? So that I can look into it and figure out what's going wrong. If the cube files are too large, please just give me a link that I can download the file.