quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-07-05 19:06:01 +02:00
# nAt nEla nElb nCore nRyd
 2   4     3   0     0
# Znuc   x            y           z
  C     0.           0.         -0.16245872
  H     0.           0.         1.93436816
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
dipole and f OK 2020-09-28 23:19:26 +02:00			`2 4 3 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
dipole and f OK 2020-09-28 23:19:26 +02:00			`C 0. 0. -0.16245872`
			`H 0. 0. 1.93436816`