Software Open Access
SOC parentage python script and database
Patzschke, Michael
Citation Style Language JSON Export
{
"id": "4733",
"author": [
{
"family": "Patzschke, Michael"
}
],
"type": "article",
"version": "v 1.0",
"publisher": "Rodare",
"abstract": "<p>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.</p>",
"issued": {
"date-parts": [
[
2026,
6,
24
]
]
},
"title": "SOC parentage python script and database",
"DOI": "10.14278/rodare.4733"
}
149
15
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 149 | 149 |
| Downloads | 15 | 15 |
| Data volume | 3.3 MB | 3.3 MB |
| Unique views | 138 | 138 |
| Unique downloads | 13 | 13 |
- 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