[Wien] How to know if the M+2 has a high spin from calculation?

2017-08-26 Thread Abderrahmane Reggad
Dear wien2k users We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2)) because the crystal field effect.. How to check that from calculation ? Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-26 Thread Víctor Luaña Cabal
On Sat, Aug 26, 2017 at 12:20:19PM +0100, Abderrahmane Reggad wrote: > Dear wien2k users > > We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2)) > because the crystal field effect.. > > How to check that from calculation ? Abderrahmane, There are several questions

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-26 Thread Abderrahmane Reggad
Thank you victor for your answer The Fe+2 ion in the NiAs structure has an octahedral ccordination and has a high spin configuration. In wien2k code, where have we to look to check if , for example, the iron ion has a high spin configuration. Best regards