I am a VASP user. After running calculation and Bader Analysis on H2S, H atom possesses more than one electron. And the same situation happen to H3P molecule as well. Below is the electron distribution results:
H2S:(No.1 & 2 are Hydrogen, No. 3 is Sulphur)
# X Y Z CHARGE MIN DIST ATOMIC VOL
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1 1.3035 0.0603 0.0000 1.0439 0.4344 40.4115
2 0.0603 1.3035 0.0000 1.0439 0.4344 40.4115
3 0.0432 0.0432 0.0000 5.9123 0.7079 135.1771
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VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 8.0000
H3P:(No. 1 2 & 3 are Hydrogen, No. 4 is Phosphorus)
# X Y Z CHARGE MIN DIST ATOMIC VOL
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1 1.3769 0.0665 0.0665 2.0357 0.8099 53.1163
2 0.0665 1.3769 0.0665 2.0750 0.8099 54.0729
3 0.0665 0.0665 1.3769 2.1161 0.8680 55.0503
4 0.0439 0.0439 0.0439 1.7732 0.2204 53.7604
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VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 8.0000
These are kind of weird.
In molecule Hydrogen Sulphur, hydrogen atom is negative.
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