Setting up, run calculation and extracting relevant output data from the output file of QM package DALTON. Script for adapting basis from EMSL for custom atom basis options in DALTON.
-
Updated
Jul 29, 2023 - Shell
#
dalton-extracts
Here are 2 public repositories matching this topic...
Language Savant. If your repository's language is being reported incorrectly, send us a pull request!
-
Updated
May 30, 2020 - Ruby
Improve this page
Add a description, image, and links to the dalton-extracts topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the dalton-extracts topic, visit your repo's landing page and select "manage topics."