quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-19 20:42:44 +01:00
# nAt nEla nElb nCore nRyd
 2   7     7   0     0
# Znuc   x            y           z
  N     0.           0.         0.
  N     0.           0.         2.0
UHF is working 2019-03-19 11:21:34 +01:00			`# nAt nEla nElb nCore nRyd`
done 2019-09-26 22:46:32 +02:00			`2 7 7 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
done 2019-09-26 22:46:32 +02:00			`N 0. 0. 0.`
			`N 0. 0. 2.0`