quack/examples/molecule.HeH+

mirror of https://github.com/pfloos/quack synced 2024-12-23 12:56:38 +01:00
# nAt nEla nElb nCore nRyd
  2   1     1   0     0
# Znuc   x            y           z
  He     0.           0.         -0.5
  H      0.           0.         +0.5
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
			`2 1 1 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			`He 0. 0. -0.5`
			`H 0. 0. +0.5`