Dear everyone,
I am getting a crazy Mulliken charge out of a DFT calculation.
The system is a neutrally charged combination of two oppositely charged ions (EMIM-BF4).
Energies looks alright, I have compared to other results.
Nonetheless, the sum of the total charge is of 120!! which is clearly a nonsense, even for Mulliken charge.
What can I do to improve these results?
Below you can find the result and attached the input file used to produce it.
Thank you,
Marco
Total Density - Mulliken Population Analysis
---------------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 6.07 1.10 0.88 0.65 0.79 1.52 0.36 0.68 0.09
2 C 6 6.06 1.10 0.88 0.65 0.79 1.52 0.35 0.68 0.09
3 N 7 7.25 1.10 0.89 0.80 0.88 1.82 0.61 1.11 0.05
4 N 7 7.26 1.10 0.89 0.81 0.87 1.82 0.62 1.11 0.05
5 C 6 5.83 1.10 0.88 0.65 0.79 1.50 0.28 0.52 0.11
6 C 6 6.50 1.10 0.88 0.64 0.78 1.61 0.52 0.85 0.10
7 H 1 0.74 0.28 0.39 0.07
8 H 1 0.75 0.28 0.39 0.08
9 H 1 0.72 0.28 0.38 0.06
10 C 6 6.33 1.10 0.88 0.63 0.78 1.56 0.50 0.78 0.10
11 H 1 0.71 0.27 0.38 0.06
12 H 1 0.72 0.27 0.39 0.06
13 H 1 0.72 0.27 0.38 0.06
14 C 6 6.58 1.10 0.88 0.65 0.77 1.62 0.56 0.93 0.08
15 H 1 0.75 0.28 0.39 0.08
16 H 1 0.74 0.28 0.39 0.08
17 H 1 0.76 0.28 0.39 0.09
18 H 1 0.75 0.28 0.39 0.09
19 H 1 0.76 0.28 0.39 0.09
20 B 5 4.45 1.13 0.85 0.46 0.56 0.85 -0.02 0.34 0.29
21 F 9 9.38 1.08 0.91 1.20 1.09 2.33 0.86 1.93 -0.02
22 F 9 9.41 1.08 0.91 1.20 1.09 2.33 0.87 1.96 -0.02
23 F 9 9.38 1.08 0.91 1.20 1.09 2.33 0.86 1.93 -0.02
24 F 9 9.38 1.08 0.91 1.20 1.09 2.33 0.86 1.93 -0.02
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