quack/examples/molecule.HeH+

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# nAt nEla nElb nCore nRyd
  2   1     1   0     0
# Znuc   x            y           z
  He     0.           0.         0.0
  H      0.           0.         1.4632
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
			`2 1 1 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
fix bug in BSE triplet 2020-06-09 21:24:37 +02:00			`He 0. 0. 0.0`
			`H 0. 0. 1.4632`