quack/examples/molecule.H2O

mirror of https://github.com/pfloos/quack synced 2024-06-30 00:44:31 +02:00
# nAt nEla nElb nCore nRyd
  3   5     5   0     0
# Znuc   x            y           z
  O.     0.           0.          0. 
  H     -1.430428706  0.         -1.107156965
  H      1.430428706  0.         -1.107156965
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
			`3 5 5 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. 0. 0.`
			`H -1.430428706 0. -1.107156965`
			`H 1.430428706 0. -1.107156965`