compas
"More than 20 subshells"
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
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 https://github.com/compas/grasp/issues/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) https://github.com/compas/grasp/issues/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 https://github.com/compas/grasp/issues/129, or unsubscribe https://github.com/notifications/unsubscribe-auth/ADZZXDJ7WZ4ZHOVB6OJE6JD2TCSR7AVCNFSM6AAAAABYPR7J7CVHI2DSMVQWIX3LMV43ASLTON2WKOZSHEYDCMZQGQZDINY . You are receiving this because you are subscribed to this thread.Message ID: @.***>
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
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)https://github.com/compas/grasp/issues/129#issuecomment-2717924568
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 GitHubhttps://github.com/compas/grasp/issues/129#issuecomment-2717924568, or unsubscribehttps://github.com/notifications/unsubscribe-auth/ADDLFVAKAIDLKX23NKCXCXL2UA2OTAVCNFSM6AAAAABYPR7J7CVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDOMJXHEZDINJWHA. You are receiving this because you are subscribed to this thread.
