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ICHARG in transition metal (III) complexes
DamianB
d.buck@adfa.edu.au
Hello, the icharg numbers I've been putting in for this complex get ignored and the program looks like it just added up the atomic numbers to get the number of electrons, which means it brings up the odd number of electrons error because mult=1. It works when I change Ir to tungsten (77 to 74) but that's not what I want.Is icharg the way to go about this? I tried mvoq as well. I realize there are a lot of integrals, but I'm only after energies, thanks.
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[ input2.inp ] Ir(III)bisterpy def ecp processed for input |
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Fri Jan 28 '11 7:27am
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