6
charge = [ 0.1 0.1 0.1 0.1 ]
7
include_q = 0 % set to 0 for QM/MM
8
include_qq = 1 % set to 0 for QM/MM
14
O [ 0.0000 0.0000 0.7450 ]
15
H [ 1.4000 0.0000 -0.4000 ]
16
H [ -1.4000 0.0000 -0.4000 ]
20
basis<GaussianBasisSet>: (
34
guess_wavefunction<CLHF>: (
36
basis<GaussianBasisSet>: (