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Re: ICHARG in transition metal (III) complexes

Andrei V Scherbinin

Hello, there are spelling mistakes in the name of your $CONTRL groups, both in the first
and the last lines of the input. Fixing them seems to eliminate the problem with ICHARG.

However, you have not filled the $ECP group properly, so the program's complains will
continue. Actually, if ECP=read description is specified in $CONTRL, then your $ECP group
should contain explicit information about EVERY atom in your list. Even about all-electron
ones, even about symmetry-equivalent ones (if any) and so on.

For example, if no ECP is assumed on some atoms, you should explicitly enter the strings
like the following ones:


and so on, and repeat them as many times as necessary.


On Fri Jan 28 '11 7:27am, DamianB wrote
>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.


[ This message was edited on Fri Jan 28 '11 at 3:28pm by the author ]

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