quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-07 14:43:58 +01:00
# nAt nEla nElb nCore nRyd
  1   72   72   0     0
# Znuc   x            y           z
  X      0.0          0.0         0.0
UHF is working 2019-03-19 11:21:34 +01:00			`# nAt nEla nElb nCore nRyd`
time QuAcK 2019-04-24 18:00:54 +02:00			`1 72 72 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
sph ready 2019-04-24 15:33:04 +02:00			`X 0.0 0.0 0.0`