LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity

Update README.md

This commit is contained in:
Pierre-Francois Loos 2023-07-30 22:19:43 +02:00 committed by GitHub
parent d95ec296b6
commit d4b5406dd5
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
README.md
View File

@ -117,7 +117,7 @@ For example, if you want to run a calculation on water using the cc-pvdz basis s
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
```
QuAcK runs calculations in its own directory which is quite unusual but it can be easily modified to run calculations elsewhere.
QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it can be easily modified to run calculations elsewhere.
You just have to make sure that QuAcK reads/writes the integrals and molecular information at the right spot.
<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />