Subject: Fixing Electronic Configuration in Atoms

From: Thomas Wagener <[email-masked]>
Date: Fri, 7 Mar 1997 11:21:51 +0100 (CET)

Hi,

since I would like to add an polarization f-funtion to an ECP basis set of
palladium I am trying to get the DFT atomic energies for the 1S, 3D and 3F
configuration. The singlet state is no trouble at all as well as the 3D
state which comes out automatically if I force the multiplicity to be a
triplet but I am not able to fix the electronic configuration to the 3F
configuration.
Any attempt with guess=alter has failed so far though the program claims 
to switch the correct orbitals. So, is there any way to force Gaussian to
optimize a fixed electronic configuration?

TIA
	Thomas  

- "You are wrong! 2+2=5.8354! Please adjust your equipment accordingly."
			The Computer (your friend)

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* Thomas Wagener                   *  Tel: ++49-(0)6421-285561              *
* FB Chemie                        *                                        *
* Phillips-Universitaet Marburg    *  Email: [email-masked] *
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