trying to calculate interaction energy between H and O atom(non-bonded interaction energy, not to be confused with OH- ion).
start HO
title "Hydrogen - Oxygen in aug-cc-pvdz basis set"
geometry units angstrom
O -1.874 24.116 62.689
H 0.878 22.906 65.000
end
basis
* library aug-cc-pvdz
end
dft
xc b3lyp
end
driver
maxiter 20
end
task dft energy
task dft optimize
getting errors with this code like:
......
........
------------------------------------------------------------------------
no. of electrons and multiplicity not compatible 9
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
20: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
0:0: no. of electrons and multiplicity not compatible:: 9
(rank:0 hostname:abhisek-workstation pid:7086):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
I wish I could seriously utilize some help here.
thank you.
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