Hi all. I'm trying to run pspw energy on a Ru(II) complex with pbc. However after having a tried a few different things I can't get it to represent the structure correctly. It should be a complex with an overall charge of +2 where the cation centre forms dative covalent bonds with a SO2, H2O and four NH3 ligands in an octahedral formation. However the system cannot get the Ru and S oxidation numbers right (+2 and +4). Does anybody have any suggestions as to what I could do to improve the system? Have I specified the charges on atoms correctly? I did also want to mention that we are using plane-wave dft since we need to have pbc. Thank you for your help!
Here is my input file:
charge 2
geometry units angstroms print xyz noautosym
Ru 0.40500 5.97574 3.31631 charge 2
S 1.45161 4.28840 2.66670 charge 4
O 1.05791 2.96028 3.04768 charge -2
O 2.58153 4.38294 1.77667 charge -2
O -0.62918 7.73182 3.92959 charge -2
H -1.25280 7.97964 3.47807
H -0.90277 7.71461 4.69790
N 2.05305 6.85840 4.32965 charge -3
H 1.75398 7.30464 5.06345
H 2.47534 7.44028 3.77186
H 2.63470 6.20713 4.58689
N -0.17565 5.03871 5.11760 charge -3
H 0.53928 4.60586 5.47908
H -0.83885 4.43884 4.94701
H -0.47730 5.66698 5.70247
N -1.39938 5.32442 2.42626 charge -3
H 4.88001 4.70693 2.96361
H -1.22046 4.95077 1.61516
H 4.71959 6.03518 2.31646
N 0.88908 7.01514 1.53853 charge -3
H 0.74176 6.47428 0.82179
H 1.76598 7.25915 1.55965
H 0.36912 7.75804 1.47030
end
basis
* library 6-31++G**
end
nwpw
xc b3lyp
end
set nwpw:minimizer 2
task pspw energy
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