For neutral complex , I know the mp2 geometric optimization is as below:
symmetry,
gprint,civector,orbitals
geometry xyz
geometry={
}
rhf,
optg
mp2,
optg
Can someone please tell me what change will happen to this if its a ionic species.
Péter Szabó
You need to add to the input an additional flag:
charge=1
or
you can define the wavefunction for rhf
rhf;wf,nelectron,nirrep,nspin
or
uhf;wf,nelectron,nirrep,nspin
and carefully with the symmetry if you define the wavefunction, because the index of the wanted irrep is tricky (if you use this, then check the symmetry treatment of Molpro)
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