quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-19 12:32:36 +01:00
# nAt nEla nElb nCore nRyd
 2   2     2   0     0
# Znuc   x            y           z
  Li    0.           0.         0.
  H     0.           0.         3.017
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
ppRPA orlando orthogonalization 2020-03-07 08:58:50 +01:00			`2 2 2 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
ppRPA orlando orthogonalization 2020-03-07 08:58:50 +01:00			`Li 0. 0. 0.`
BSE clean up 2020-03-11 16:41:20 +01:00			`H 0. 0. 3.017`