[molpro-user] Orbital merging
ccamacho at linuxmail.org
Mon Jul 27 10:36:18 BST 2009
I have been reading the orbital merging documentation in Molpro's manual and I can't understand well how does it work. I want to compute a transition metal dimer and I would like to start from the atomic orbitals, merge them and use this new set as input for my dimer calculation. Could anyone be so gentle to explain me how to use this orbital merging tool for the simplest of the cases, let's say scandium? Any help is greatly appreciated.
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