quack/examples/molecule.H2

mirror of https://github.com/pfloos/quack synced 2024-11-07 06:33:55 +01:00
# nAt nEla nElb nCore nRyd
  2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.         -0.7
  H     0.           0.         +0.7
basis correction 2019-07-09 16:17:10 +02:00			`# nAt nEla nElb nCore nRyd`
			`2 1 1 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
			`H 0. 0. -0.7`
			`H 0. 0. +0.7`