quack/examples/molecule.N2

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# nAt nEla nElb nCore nRyd
 2   7     7   0     0
# Znuc   x            y           z
  N     0.           0.         0.
  N     0.           0.         2.
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.`
Ec AC 2020-01-08 10:17:19 +01:00			`N 0. 0. 2.`