4
1
mirror of https://github.com/pfloos/quack synced 2024-06-19 19:52:17 +02:00
quack/examples/molecule.H2O
2020-06-03 12:06:16 +02:00

7 lines
221 B
Plaintext

# nAt nEla nElb nCore nRyd
3 5 5 0 0
# Znuc x y z
O 0. 0. -0.13209669
H 0. 1.43152878 0.97970006
H 0. -1.43152878 0.97970006