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   7     7   0     0
# Znuc   x            y           z
  N     0.           0.         0.
  N     0.           0.         3.4
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
looking for a bug 2020-01-14 22:56:20 +01:00			`2 7 7 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
looking for a bug 2020-01-14 22:56:20 +01:00			`N 0. 0. 0.`
clean up 2020-01-17 13:45:02 +01:00			`N 0. 0. 3.4`