quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-19 12:32:36 +01:00
# nAt nEla nElb nCore nRyd
  1   5     5   0     0
# Znuc   x            y           z
  Ne    0.0          0.0         0.0
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00			`1 5 5 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00			`Ne 0.0 0.0 0.0`