Molcas Forum

Arin95

Member

Registered: 2020-04-21

Posts: 3

Visualizing guess output for complex containing Lanthanides

The electron occupation in the Guess output is not a whole number but a fractional number. What may be the reason for this? I'm unable to get the actual number of active electrons and hence the number of active and inactive orbitals. Please help.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Visualizing guess output for complex containing Lanthanides

How that does prevent you from knowing the number of electrons? You know which atoms you have and you can count electrons. The number of active electrons is something you have to decide.

If you need any more specific help, please show your input.

Arin95

Member

Registered: 2020-04-21

Posts: 3

Re: Visualizing guess output for complex containing Lanthanides

Thank you for your reply. I'm a new user of Molcas and I've just started learning the things.
I'm interested in calculating the magnetic properties of Dy(III) ion. The electron distributions are 1.1429 for 5 orbitals and then the electron distributions are 2.0 each. So, now my active electron count should be 9. How do I count the no. of inactive and active orbitals? I think I'm able to justify my doubt.
I'm unable to upload the images, since I'm new to this forum and it may take some time for me to get familiar to the options provided here.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Visualizing guess output for complex containing Lanthanides

1.1429 looks more like 7 degenerate orbitals (probably the f orbitals) with 8 electrons in total: 7*1.1429 ~ 8

Dysprosium 3+ has 63 electrons. If you want 9 active electrons that leaves 54 inactive ones, for which you need 27 orbitals.

Arin95

Member

Registered: 2020-04-21

Posts: 3

Re: Visualizing guess output for complex containing Lanthanides

Ok, so I'll check the calculations once more. Thank you for your help.