quack/examples/molecule.O3-TS

mirror of https://github.com/pfloos/quack synced 2024-06-21 20:52:21 +02:00
# nAt nEla nElb nCore nRyd
  3   12    12  0     0
# Znuc   x            y           z
O          0.00000        0.47484       -0.95552
O         -0.00000       -0.58637        0.00000
O          0.00000        0.47484        0.95552
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
			`3 12 12 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
clean up 2020-01-17 13:45:02 +01:00			`O 0.00000 0.47484 -0.95552`
			`O -0.00000 -0.58637 0.00000`
			`O 0.00000 0.47484 0.95552`