"More than 20 subshells"

[JonnoDean]

Both rcsfgenerate and jjgen seem unable to cope with more than 20 relativistic orbitals (5f and beyond) in the reference configuration. Are there any work arounds with this?

For example:

1s(2,i)2s(2,i)2p(6,i)3s(2,i)3p(6,i)3d(10,i)4s(2,i)4p(6,i)4d(10,i)4f(14,i)5s(2,i)5p(6,i)

works, but include 5d(10,i) and it will not receiving error:

More than 20 subshells
No configuration state has been generated
No configuration state in the final list

Best,
Jonathan

[WenxianLi]

Hi Jonathan, A quick and simple solution (without modifying the source program) is to set the inner-shell orbitals as closed core, that is, to choose a “core.” For example: Default, reverse, symmetry or user specified ordering? (*/r/s/u) * Select core 0: No core 1: He ( 1s(2) = 2 electrons) 2: Ne ([He] + 2s(2)2p(6) = 10 electrons) 3: Ar ([Ne] + 3s(2)3p(6) = 18 electrons) 4: Kr ([Ar] + 3d(10)4s(2)4p(6) = 36 electrons) 5: Xe ([Kr] + 4d(10)5s(2)5p(6) = 54 electrons) 6: Rn ([Xe] + 4f(14)5d(10)6s(2)6p(6) = 86 electrons) 2 Enter list of (maximum 100) configurations. End list with a blank line or an asterisk (*) Give configuration 1 3s(2,i)3p(6,i)3d(10,i)4s(2,i)4p(6,i)4d(10,i)4f(14,i)5s(2,i)5p(6,i)5d(10,i) Hope this is helpful to you. Wenxian

…

On Fri, Mar 7, 2025 at 4:01 AM Jonathan Dean ***@***.***> wrote: Both rcsfgenerate and jjgen seem unable to cope with more than 20 relativistic orbitals (5f and beyond) in the reference configuration. Are there any work arounds with this? For example: 1s(2,i)2s(2,i)2p(6,i)3s(2,i)3p(6,i)3d(10,i)4s(2,i)4p(6,i)4d(10,i)4f(14,i)5s(2,i)5p(6,i) works, but include 5d(10,i) and it will not receiving error: More than 20 subshells No configuration state has been generated No configuration state in the final list Best, Jonathan — Reply to this email directly, view it on GitHub <#129>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ADZZXDJ7WZ4ZHOVB6OJE6JD2TCSR7AVCNFSM6AAAAABYPR7J7CVHI2DSMVQWIX3LMV43ASLTON2WKOZSHEYDCMZQGQZDINY> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***> [image: JonnoDean]*JonnoDean* created an issue (compas/grasp#129) <#129> Both rcsfgenerate and jjgen seem unable to cope with more than 20 relativistic orbitals (5f and beyond) in the reference configuration. Are there any work arounds with this? For example: 1s(2,i)2s(2,i)2p(6,i)3s(2,i)3p(6,i)3d(10,i)4s(2,i)4p(6,i)4d(10,i)4f(14,i)5s(2,i)5p(6,i) works, but include 5d(10,i) and it will not receiving error: More than 20 subshells No configuration state has been generated No configuration state in the final list Best, Jonathan — Reply to this email directly, view it on GitHub <#129>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ADZZXDJ7WZ4ZHOVB6OJE6JD2TCSR7AVCNFSM6AAAAABYPR7J7CVHI2DSMVQWIX3LMV43ASLTON2WKOZSHEYDCMZQGQZDINY> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[JonnoDean]

Hi Wenxian,

I understand that using core orbitals can extend this, but it doesn't help if I am trying to model inner shell physics. I'm sorry I should have stated in my initial question that I am trying to model a core hole. So, the 1s orbital only has 1 electron in it.

Best,
Jonathan

[tspejo]

Hi Jonathan, Contact Jörgen Ekman. He has the code you are looking for. ***@***.*** Best wishes Per

…

________________________________ From: Jonathan Dean ***@***.***> Sent: Wednesday, March 12, 2025 2:40 PM To: compas/grasp ***@***.***> Cc: Subscribed ***@***.***> Subject: Re: [compas/grasp] "More than 20 subshells" (Issue #129) [JonnoDean]JonnoDean left a comment (compas/grasp#129)<#129 (comment)> Hi Wenxian, I understand that using core orbitals can extend this, but it doesn't help if I am trying to model inner shell physics. I'm sorry I should have stated in my initial question that I am trying to model a core hole. So, the 1s orbital only has 1 electron in it. Best, Jonathan — Reply to this email directly, view it on GitHub<#129 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ADDLFVAKAIDLKX23NKCXCXL2UA2OTAVCNFSM6AAAAABYPR7J7CVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDOMJXHEZDINJWHA>. You are receiving this because you are subscribed to this thread.