QuAcK/examples/molecule.O3

mirror of https://github.com/pfloos/quack synced 2024-11-05 13:43:51 +01:00
# nAt nEla nElb nCore nRyd
  3  12 12      6     0 
# Znuc   x            y           z
O 0.0000  0.0000 0.0000
O 0.0000  2.05696689 1.26554959
O 0.0000 -2.05696689 1.26554959
bug 2019-10-28 16:34:09 +01:00			`# nAt nEla nElb nCore nRyd`
			`3 12 12 6 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
bug 2019-10-28 16:34:09 +01:00			`O 0.0000 0.0000 0.0000`
			`O 0.0000 2.05696689 1.26554959`
			`O 0.0000 -2.05696689 1.26554959`