quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-06-29 00:14:57 +02:00
# nAt nEla nElb nCore nRyd
 2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.         0.
  H     0.           0.         1.4
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
scaling of N-centered 2020-09-29 09:43:01 +02:00			`2 1 1 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
scaling of N-centered 2020-09-29 09:43:01 +02:00			`H 0. 0. 0.`
			`H 0. 0. 1.4`