quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-12-23 12:56:38 +01:00
# nAt nEla nElb nCore nRyd
  2   3     3   0     0
# Znuc   x            y           z
  C     0.           0.         0.
  H     0.           0.         2.13709127
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
BSE2 debug done 2020-06-02 22:36:56 +02:00			`2 3 3 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
BSE2 debug done 2020-06-02 22:36:56 +02:00			`C 0. 0. 0.`
			`H 0. 0. 2.13709127`