SO coupling for non-standard configurations

Posted by Coen de Graaf on August 07, 2003 at 12:17:40:

Hi,

I was wondering if it is possible to use the AMFI option in SEWARD to calculate the spin-orbit coupling for other configurations than the standard ones that are pre-defined in amfi-util/getAOs2.f. Is it possile to modify this definition?

For example, I would like to calculate the relative energies of several core-hole states in which one electron is promoted from Mn-2p to Mn-3d. The spin orbit coupling due to the resulting incomplete Mn-2p occupation causes a splitting of about 10 eV in the spectrum between the Mn-2p5 (j=3/2) and Mn-2p5 (j=1/2) levels. With the standard Mn configuration [Ar]3d54s2, Molcas only takes into account the spin-orbit coupling in the d-shell.

Thanks in advance for any suggestion

Coen

Follow Ups:

• Re: SO coupling for non-standard configurations Bernd Schimmelpfennig 10:15:19 8/13/03 (6)
  • Vig-RX John Wolfgang 19:45:10 9/06/03 (0)
  • Vig-RX John Wolfgang 09:38:12 8/26/03 (0)
  • Meridia Meridia 09:53:11 8/25/03 (0)
  • Phentermine Phentermine 21:42:00 8/24/03 (0)
  • Vig-RX John Wolfgang 10:54:59 8/24/03 (0)
  • Penis Enlargement James Aormntai 19:58:27 8/15/03 (0)

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: Hi, : I was wondering if it is possible to use the AMFI option in SEWARD to calculate the spin-orbit coupling for other configurations than the standard ones that are pre-defined in amfi-util/getAOs2.f. Is it possile to modify this definition? : For example, I would like to calculate the relative energies of several core-hole states in which one electron is promoted from Mn-2p to Mn-3d. The spin orbit coupling due to the resulting incomplete Mn-2p occupation causes a splitting of about 10 eV in the spectrum between the Mn-2p5 (j=3/2) and Mn-2p5 (j=1/2) levels. With the standard Mn configuration [Ar]3d54s2, Molcas only takes into account the spin-orbit coupling in the d-shell. : : Thanks in advance for any suggestion : Coen