[molpro-user] Radical Cation Wavefunction

MD Simulation mdsimulationgroup at gmail.com
Fri Apr 15 14:56:21 CEST 2016

Hello Molpro Users,

I'm very new Molpro but have used NWChem and Gaussian quite a bit.  I'm
attempting to use CCSD(T) on a radical cation organic compound.  My
question is, how necessary is it to set the wavefunction symmetry and
occupied orbitals (I'm not certain how to determine either of those) in the
WF card and OCC card?  In NWChem or Gaussian I would simply set the charge
(equal to 1) and multiplicity (equal to 2), so in this case will I get the
correct results by simply using:


Thanks for the help.  And as a side note, Molpro is really fast!

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