QuAcK/examples/molecule.HNO

mirror of https://github.com/pfloos/quack synced 2024-11-04 21:23:55 +01:00
# nAt nEla nElb nCore nRyd
 3   9     7   0     0
# Znuc   x            y           z
H    1.18163475    0.00000000   -1.17386890
N   -0.44776863    0.00000000   -0.03589263
O    0.21099695    0.00000000    2.15462460
more examples 2020-04-16 17:02:57 +02:00			`# nAt nEla nElb nCore nRyd`
bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +02:00			`3 9 7 0 0`
more examples 2020-04-16 17:02:57 +02:00			`# Znuc x y z`
			`H 1.18163475 0.00000000 -1.17386890`
			`N -0.44776863 0.00000000 -0.03589263`
			`O 0.21099695 0.00000000 2.15462460`