200 SO states limitations for Molpro?

[吴亮亮]

Dear Molpro community,

I am writing to inquire about Molpro's capability to handle spin-orbit coupling (SOC) calculations for Er³⁺, specifically for 35 quartet states and 112 doublet states.

To my knowledge, Molpro may have a limitation of 200 spin-orbit states in its current implementation. Could you confirm whether this system exceeds the software’s capacity? If so, are there any recommended workarounds or alternative approaches to manage such large state spaces?

Thank you for your time and expertise. I look forward to your guidance.

Best regards,

Liangliang

[Alexander MITRUSHCHENKOV]

Hi,

I believe there is no more any constraint on the size of SO matrix. Report if you have any trouble.

Best,

Alexander

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

--
You received this message because you are subscribed to the Google Groups "molpro-user" group.
To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.
To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/674ece01-48f7-4cb9-8746-e794a7bc765fn%40googlegroups.com.

[iri...@verizon.net]

Hi all,

Maybe this is a different issue, but even with version 2025.3 I still see the fatal error "Too many records on hls card" when I have a lot of MRCI records to construct the SO-CI. 

Have a good weekend,

Karl

[Alexander MITRUSHCHENKOV]

Hi,

Your previous message concerned the number of states, for that there is no limit. As to the number of records, it is indeed not dynamic and is limited to 20 by default. If you have access to source code, you can increase the mxrectr parameter. Otherwise, we will make this dynamic eventually. In the meantime the only solution I can suggest is to split the full SO matrix in blocks and then diagonalize it with some home-made code.

Best wishes

Alexander 

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/63d01a95-6a59-4b0c-b2d9-74b18bc86fa3n%40googlegroups.com.