quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-12-23 21:04:00 +01:00
# nAt nEla nElb nCore nRyd
 2   6     6   0     0
# Znuc   x            y           z
  Li    0.           0.         0.
  F     0.           0.         1.5
UHF is working 2019-03-19 11:21:34 +01:00			`# nAt nEla nElb nCore nRyd`
scan diatomics 2019-09-23 18:36:55 +02:00			`2 6 6 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
scan diatomics 2019-09-23 18:36:55 +02:00			`Li 0. 0. 0.`
			`F 0. 0. 1.5`