Software Open Access
SOC parentage python script and database
Patzschke, Michael
This python script allows the user to extract the parentage of SOC levels from orca calculations of An or Ln complexes. The user needs to create (or expand) a database for the pure ions. Supplied here is a database that covers U(III),U(IV),Np(III),Np(IV),Pu(III),Pu(IV) for both SO-CAS and SO-NEVPT2 and Eu(III) for SO-CAS only. The database can be expanded as needed by providing calculations for the free An or Ln ion. Then a CAS or NEVPT2 calculation can be loaded and the parentage of the SOC levels will be printed on the screen, exported into an excel table and visualised as a an interactive html file.
Files
(424.3 kB)
| Name | Size | |
|---|---|---|
|
orca_pure_ion_terms.json
md5:796bfd5e7840dc9b37918dd810e6c91e |
354.3 kB | Download |
|
orca_soc_parentage_v1.py
md5:358bb44be0d6b1f201f94ceee168134a |
70.0 kB | Download |
25
2
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 25 | 25 |
| Downloads | 2 | 2 |
| Data volume | 140.0 kB | 140.0 kB |
| Unique views | 23 | 23 |
| Unique downloads | 2 | 2 |
- Publication date:
- June 24, 2026
- DOI:
-
- Keyword(s):
- Computational Chemistry Multireference Calculation Relativistic Effects Actinide Chemistry
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-43552 - Communities:
- License (for files):
- Creative Commons Attribution 4.0 International