Spin polarization lost when transforming CASSCF files for an open-shell state (quartet)

[valerie-vallet]

Hi,

I am transforming a MOLDEN file (generated by ORCA) into a WFX obtained from a CASSCF calculation on a quartet state. Despite the fact that I specify the multiplicity in molden2aim, AIMALL recognizes this state as a doublet, mainly because the orbitals are classified as "Alpha and Beta" in the WFX file. Is that normal ?

I attach the molden and WFX files.

Thanks for your help in that matter.
Ru-archive.zip

[zorkzou]

Hello, The CASSCF procedure uses only one set of orbital, i.e., alpha+beta. Only pyscf can do unrestricted CASSCF with alpha and beta orbitals being saved separately. Since most AIM properties are independent of multiplicity, this may be not a problem. Best regards, Wenli

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On 9/7/23, valerie-vallet ***@***.***> wrote: Hi, I am transforming a MOLDEN file (generated by ORCA) into a WFX obtained from a CASSCF calculation on a quartet state. Despite the fact that I specify the multiplicity in molden2aim, AIMALL recognizes this state as a doublet, mainly because the orbitals are classified as "Alpha and Beta" in the WFX file. Is that normal ? I attach the molden and WFX files. Thanks for your help in that matter. [Ru-archive.zip](https://github.com/zorkzou/Molden2AIM/files/12547576/Ru-archive.zip) -- Reply to this email directly or view it on GitHub: #16 You are receiving this because you are subscribed to this thread. Message ID: ***@***.***>