1
% Emacs should use -*- KeyVal -*- mode
2
% this file was automatically generated
3
% label: water test series
4
% molecule specification
9
O [ 0.000000000000 0.000000000000 0.369372944000 ]
10
H [ 0.783975899000 0.000000000000 -0.184686472000 ]
11
H [ -0.783975899000 0.000000000000 -0.184686472000 ]
14
% basis set specification
15
basis<GaussianBasisSet>: (
23
% molecular coordinates for optimization
24
coor<SymmMolecularCoor>: (
26
generator<IntCoorGen>: (
32
% method for computing the molecule's energy
41
guess_wavefunction<CLHF>: (
45
basis<GaussianBasisSet>: (
53
% optimizer object for the molecular geometry
57
update<BFGSUpdate>: ()
58
convergence<MolEnergyConvergence>: (