quack/examples/molecule.H2

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# nAt nEla nElb nCore nRyd
 2   1     1   0     0
# Znuc   x            y           z
  H     0.           0.        0.0
  H     0.           0.         1.4
basis correction 2019-07-09 16:17:10 +02:00			`# nAt nEla nElb nCore nRyd`
correct bug in evGW 2020-04-15 09:34:41 +02:00			`2 1 1 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
S^2 for ground state OK 2020-10-03 22:16:38 +02:00			`H 0. 0. 0.0`
			`H 0. 0. 1.4`