quack/examples/molecule.HCl

mirror of https://github.com/pfloos/quack synced 2024-11-19 20:42:44 +01:00
# nAt nEla nElb nCore nRyd
 2   9     9   0     0
# Znuc   x            y           z
  H     0.           0.         0.
  Cl    0.           0.         2.42
examples 2020-01-17 17:35:40 +01:00			`# nAt nEla nElb nCore nRyd`
eta in linear response 2020-01-23 21:22:41 +01:00			`2 9 9 0 0`
examples 2020-01-17 17:35:40 +01:00			`# Znuc x y z`
			`H 0. 0. 0.`
eta in linear response 2020-01-23 21:22:41 +01:00			`Cl 0. 0. 2.42`