mirror of
https://github.com/pfloos/quack
synced 2024-09-01 17:13:45 +02:00
Update README.md
This commit is contained in:
parent
d4ca292ffd
commit
a7a8a13d15
@ -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
|
-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
|
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
|
||||||
|
'''
|
||||||
|
Loading…
Reference in New Issue
Block a user