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.
 
 
 

25 lines
970 B

3
Coordinates from ORCA-job cmmd E -188.356072808458
O 1.052000 0.000470 0.097570
C 2.249000 0.000470 0.097570
O 3.446000 0.000470 0.097570
3
Coordinates from ORCA-job cmmd E -188.360409003054
O 1.082532 0.000470 0.097570
C 2.249000 0.000470 0.097570
O 3.415468 0.000470 0.097570
3
Coordinates from ORCA-job cmmd E -188.360449781138
O 1.086065 0.000470 0.097570
C 2.249000 0.000470 0.097570
O 3.411935 0.000470 0.097570
3
Coordinates from ORCA-job cmmd E -188.360450352237
O 1.085671 0.000470 0.097570
C 2.249000 0.000470 0.097570
O 3.412329 0.000470 0.097570
3
Coordinates from ORCA-job cmmd E -188.360450353656
O 1.085675 0.000470 0.097570
C 2.249000 0.000470 0.097570
O 3.412325 0.000470 0.097570