All electron calculations

Eva Pluharova pluha... at gmail.com
Tue Dec 13 16:25:22 CET 2011


Hi,

I am trying to perform all electron calculation of water molecule with
print out of all electron density using CP2K version 2.2.366. Input
files see in attachment.

I obtained following results that I wouldn't expect:

1. Total electronic charge (G-space):      -10.0349568912
    Total electronic charge (R-space):      -10.0349568912

Why it isn't exactly -10.000000? In other systems that I have tried
the discrepancy is significantly higher, for example CH3CONHCH3
-40.0000 vs. -41.758.

2. Mulliken population analysis gives the following results:
# Atom  Element  Kind  Atomic population                Net charge
      1     O        1           7.943086                  0.056914
      2     H        2           1.028457                 -0.028457
      3     H        2           1.028457                 -0.028457
 # Total charge                 10.000000                  0.000000

Which aren't in agreement with BLYP/6-31g* (identical basis set)
calculation in Gaussian:
     1  O   -0.742711
     2  H    0.371355
     3  H    0.371355
that make more sense.

3. Total electronic density printed to cube file doesn't integrate to
10, but something orders of magnitude larger.

Any suggestions? Thanks.

Best regards,
Eva
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