| 8:49:42 AM PST - Sun, Feb 24th 2019 |
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Dear All
I am currently comparing my own finite element DFT calculations for CH4,NH3,H20,C2H4,C2H6
with results of NWCHEM for the same functional and geometries.
In addition to comparing the total energies which agree to a few parts in 10^-4 between finite element and NWCHEM
I proceeded to also compare the densities obtained.
For CH4 this showed and angle of less then 1 degree between the densities of compatible cube files considered as vectors.
However for ammonia the angle came out much larger. On closer inspection I realized, that
the cube files from the different methods also had different geometries in their headers, although
the had been the same at input time. It seems some recentering and rotation had been applied by
nwchem at some point.
I would appreciate any assistance to get around that, since I really would like to compare the densities
for all five molecules!
Regards
Moritz
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