quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-12-25 13:53:52 +01:00
# nAt nEla nElb nCore nRyd
 2   6     6   0     0
# Znuc   x            y           z
  Li    0.           0.         0.
  F     0.           0.         2.965
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
numgrid 2020-03-21 16:31:39 +01:00			`2 6 6 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
numgrid 2020-03-21 16:31:39 +01:00			`Li 0. 0. 0.`
			`F 0. 0. 2.965`