quack/examples/molecule.H2O

# nAt nEla nElb nCore nRyd
  3   5     5   0     0
# Znuc   x            y           z
O    0.0    0.0    0.226200217
H    0.0    1.43921542      -0.904422923
H    0.0    -1.43921542     -0.904422923

  O      0.           0.          -0.13209669
  H      0.           1.43152878 0.97970006
  H      0.          -1.43152878 0.97970006
clean up 2020-01-17 13:45:02 +01:00			`# nAt nEla nElb nCore nRyd`
			`3 5 5 0 0`
removing examples 2019-03-19 10:18:03 +01:00			`# Znuc x y z`
BSE2 debug done 2020-06-02 22:36:56 +02:00			`O 0.0 0.0 0.226200217`
			`H 0.0 1.43921542 -0.904422923`
			`H 0.0 -1.43921542 -0.904422923`

dynamic screening in BSE 2020-04-23 23:13:15 +02:00			`O 0. 0. -0.13209669`
			`H 0. 1.43152878 0.97970006`
			`H 0. -1.43152878 0.97970006`