quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-07-12 14:14:40 +02:00
# nAt nEla nElb nCore nRyd
 2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.         0.
  H     0.           0.         2.3
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
clean up ACFDT 2020-03-13 10:25:20 +01:00			`2 1 1 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
clean up ACFDT 2020-03-13 10:25:20 +01:00			`H 0. 0. 0.`
			`H 0. 0. 2.3`