quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-10-06 16:26:11 +02:00
# nAt nEla nElb nCore nRyd
  1   1    1    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`
add lib directory 2019-05-08 09:10:46 +02:00			`1 1 1 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
add lib directory 2019-05-08 09:10:46 +02:00			`X 0.0 0.0 0.0`