quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-20 04:52:42 +01:00
# nAt nEla nElb nCore nRyd
  2   2   2     0      0
# Znuc   x            y           z
  Li     0.           0.          0.000
  H     0.           0.          3.015
UHF is working 2019-03-19 11:21:34 +01:00			`# nAt nEla nElb nCore nRyd`
qsGW fix bug 2019-09-21 08:53:29 +02:00			`2 2 2 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
qsGW fix bug 2019-09-21 08:53:29 +02:00			`Li 0. 0. 0.000`
			`H 0. 0. 3.015`