Ionization potential

Posted by Rogerio Custodio on April 19, 2001 at 16:38:32:

I am a new user of Molcas and have been reading the manual searching for a possible way to
calculate ionization energies of core electrons. Is there any example or procedure
that I can use to do that calculation?
A second question: Is it possible to change the nuclear charge of an atom for fractionary one?
Thank you for any information.

Rogerio

Follow Ups:

• Re: Ionization potential amish kapoor 10:24:18 8/31/01 (1)
  • Re: Ionization potential sidra 11:14:02 2/19/02 (0) 203.135.52.50
• Re: Ionization potential Björn Roos 09:07:42 4/20/01 (0) 130.235.29.117

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Comments:
: I am a new user of Molcas and have been reading the manual searching for a possible way to : calculate ionization energies of core electrons. Is there any example or procedure : that I can use to do that calculation? : A second question: Is it possible to change the nuclear charge of an atom for fractionary one? : Thank you for any information. : Rogerio