quack/examples/molecule.HF

mirror of https://github.com/pfloos/quack synced 2024-07-04 18:36:03 +02:00
# nAt nEla nElb nCore nRyd
  2   5     5   0     0
# Znuc   x            y           z
  F      0.           0.          0.000
  H      0.           0.          1.733
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
			`2 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			`F 0. 0. 0.000`
			`H 0. 0. 1.733`