quack/examples/molecule.CN3

# nAt nEla nElb nCore nRyd
 8    12   12     0     0
# Znuc   x            y           z
C 0.00000000 0.00000000 0.80488833
N 0.00000000 2.19423463 -0.33580561
N 0.00000000 -2.19423463 -0.33580561
H 0.00000000 0.00000000 2.84436959
H 0.00000000 2.36978315 -2.23371976
H 0.00000000 -2.36978315 -2.23371976
H 0.00000000 3.79412648 0.69399206
H 0.00000000 -3.79412648 0.69399206
more examples 2020-04-23 23:14:14 +02:00			`# nAt nEla nElb nCore nRyd`
switch to eDFT 2020-04-26 16:07:45 +02:00			`8 12 12 0 0`
more examples 2020-04-23 23:14:14 +02:00			`# Znuc x y z`
			`C 0.00000000 0.00000000 0.80488833`
			`N 0.00000000 2.19423463 -0.33580561`
			`N 0.00000000 -2.19423463 -0.33580561`
			`H 0.00000000 0.00000000 2.84436959`
			`H 0.00000000 2.36978315 -2.23371976`
			`H 0.00000000 -2.36978315 -2.23371976`
			`H 0.00000000 3.79412648 0.69399206`
			`H 0.00000000 -3.79412648 0.69399206`