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   2     2   0     0
# Znuc   x            y           z
  Li    0.           0.         0.
  H     0.           0.         3.09839495
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
spinorb Tmatrix 2019-10-23 08:22:36 +02:00			`2 2 2 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
spinorb Tmatrix 2019-10-23 08:22:36 +02:00			`Li 0. 0. 0.`
			`H 0. 0. 3.09839495`