4
1
mirror of https://github.com/pfloos/quack synced 2024-11-19 12:32:36 +01:00
quack/examples/molecule.C2H2

8 lines
250 B
Plaintext

# nAt nEla nElb nCore nRyd
4 7 7 0 0
# Znuc x y z
C 0.00000000 0.00000000 +1.14048351
C 0.00000000 0.00000000 -1.14048351
H 0.00000000 0.00000000 +3.14009043
H 0.00000000 0.00000000 -3.14009043