4
1
mirror of https://github.com/pfloos/quack synced 2024-06-02 11:25:28 +02:00
quack/examples/molecule.H2

6 lines
169 B
Plaintext

# nAt nEl nEla nElb nCore nRyd
2 2 1 1 0 0
# Znuc x y z
H 0. 0. -0.7
H 0. 0. +0.7