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
965 B

3
Coordinates from ORCA-job cmmd E -5.070207859580
O 1.049730 -0.083680 -0.044380
H 2.017620 -0.037340 -0.041440
H 0.770880 0.842470 0.014470
3
Coordinates from ORCA-job cmmd E -5.070460597670
O 1.054814 -0.076503 -0.043924
H 2.015596 -0.041293 -0.041691
H 0.767820 0.839246 0.014265
3
Coordinates from ORCA-job cmmd E -5.070538630830
O 1.059444 -0.069967 -0.043509
H 2.017578 -0.047594 -0.042092
H 0.761208 0.839011 0.014250
3
Coordinates from ORCA-job cmmd E -5.070544251940
O 1.060333 -0.068712 -0.043429
H 2.019077 -0.049592 -0.042219
H 0.758820 0.839755 0.014298
3
Coordinates from ORCA-job cmmd E -5.070544447410
O 1.060392 -0.068630 -0.043424
H 2.019405 -0.049886 -0.042237
H 0.758433 0.839966 0.014311