quack/input/molecule

mirror of https://github.com/pfloos/quack synced 2024-11-19 12:32:36 +01:00
# nAt nEla nElb nCore nRyd
 2   7     7   0     0
# Znuc   x            y           z
  C     0.           0.         0.
  O     0.           0.         2.134
singlet and triplet G0T0 2019-10-20 08:18:58 +02:00			`# nAt nEla nElb nCore nRyd`
check BSE 2020-03-13 09:49:08 +01:00			`2 7 7 0 0`
inital commit for quack 2019-02-07 22:49:12 +01:00			`# Znuc x y z`
check BSE 2020-03-13 09:49:08 +01:00			`C 0. 0. 0.`
			`O 0. 0. 2.134`