quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-19 20:42:44 +01:00
# nAt nEl nCore nRyd
  1   10  0     0
# Znuc   x            y           z
  Ne    0.0          0.0         0.0
AOtoMO OOOOOO 2019-03-13 15:02:16 +01:00			`# nAt nEl nCore nRyd`
CCSD is working 2019-03-16 21:16:19 +01:00			`1 10 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
CCSD is working 2019-03-16 21:16:19 +01:00			`Ne 0.0 0.0 0.0`