|
water molecule
|
|
&Parameters
|
|
type = 'Structural optimization' ,
|
|
functional = 'B3LYP' ,
|
|
basis = '6-311G*' ,
|
|
natoms = 3 ,
|
|
&end
|
|
ATOMIC_COORDINATES
|
|
H 0.0000000000 0.2000000000 -1.0000000000
|
|
O 0.0000000000 0.0000000000 0.0000000000
|
|
H 0.0000000000 0.2000000000 1.0000000000
|
|
END
|
|
|