LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-06-01 19:05:27 +02:00
Code Releases Activity

Update README.md

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-07-10 20:07:04 +02:00 committed by GitHub
parent d4ca292ffd
commit a7a8a13d15
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 5 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
README.md
View File

@ -55,3 +55,8 @@ options:
-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
extension
'''
For example, if you want to run a calculation on water using the cc-pvdz basis set:
```
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
'''