quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
# nAt nEla nElb nCore nRyd
 2   7     7   0     0
# Znuc   x            y           z
  N  0. 0. 0.
  N 0. 0. 2.0749193
  N     0.           0.         -1.04008632
  N     0.           0.         +1.04008632
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
clean dBSE code 2020-06-04 22:40:14 +02:00			`2 7 7 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
BSE2 2020-06-06 08:48:04 +02:00			`N 0. 0. 0.`
			`N 0. 0. 2.0749193`
clean dBSE code 2020-06-04 22:40:14 +02:00			`N 0. 0. -1.04008632`
			`N 0. 0. +1.04008632`