quack/examples/molecule.O3-RM

mirror of https://github.com/pfloos/quack synced 2024-11-19 04:22:39 +01:00
# nAt nEla nElb nCore nRyd
  3   12    12  0     0
# Znuc   x            y           z
O          0.00000        0.65550       -0.73139
O         -0.00000       -0.61386        0.00000
O          0.00000        0.65550        0.73139
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 0.65550 -0.73139`
			`O -0.00000 -0.61386 0.00000`
			`O 0.00000 0.65550 0.73139`