quack/examples/molecule.LiH

mirror of https://github.com/pfloos/quack synced 2024-06-30 00:44:31 +02:00
# nAt nEla nElb nCore nRyd
 2   2     2   0     0
# Znuc   x            y           z
  Li    0.           0.         0.
  H     0.           0.         3.09839495
qsGW fix bug 2019-09-21 08:53:29 +02:00			`# nAt nEla nElb nCore nRyd`
scan diatomics 2019-09-23 18:36:55 +02:00			`2 2 2 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
scan diatomics 2019-09-23 18:36:55 +02:00			`Li 0. 0. 0.`
G0T0 bug and clean up 2019-10-18 23:16:37 +02:00			`H 0. 0. 3.09839495`