quack/examples/molecule.N2

mirror of https://github.com/pfloos/quack synced 2024-06-30 00:44:31 +02:00
# nAt nEla nElb nCore nRyd
 2   7     7   0     0
# Znuc   x            y           z
  N     0.           0.         0.
  N     0.           0.         3.4
huckel guess 2019-09-20 22:28:01 +02:00			`# nAt nEla nElb nCore nRyd`
scan diatomics 2019-09-23 18:36:55 +02:00			`2 7 7 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
scan diatomics 2019-09-23 18:36:55 +02:00			`N 0. 0. 0.`
fix bug in evGW for BSE Ec 2019-10-01 14:53:36 +02:00			`N 0. 0. 3.4`