A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
|
3 |
|
Coordinates from ORCA-job cmmd |
|
O 1.06039208661799 -0.06862963897137 -0.04342373123110 |
|
H 2.01940514162871 -0.04988635406523 -0.04223721897876 |
|
H 0.75843277175331 0.83996599303660 0.01431095020986
|
|
|
