QuAcK/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-08-26 22:21:47 +02:00
# nAt nEla nElb nCore nRyd
 1   5     1   0     0
# Znuc   x            y           z
  C     0.           0.         0.
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
UMP2 2020-09-18 13:52:35 +02:00			`1 5 1 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
UMP2 2020-09-18 13:52:35 +02:00			`C 0. 0. 0.`