quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-12-24 13:23:43 +01:00
# nAt nEla nElb nCore nRyd
 2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.         0.
  H     0.           0.         0.6
UHF is working 2019-03-19 11:21:34 +01:00			`# nAt nEla nElb nCore nRyd`
script for scan 2019-09-22 22:22:52 +02:00			`2 1 1 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
script for scan 2019-09-22 22:22:52 +02:00			`H 0. 0. 0.`
			`H 0. 0. 0.6`