/usr/share/doc/mpqc3/examples/newton.in is in mpqc3 0.0~git20170114-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | % Emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
symmetry = c2v
unit = angstrom
{ atoms geometry } = {
O [ 0.00000000 0.00000000 0.36937294 ]
H [ 0.78397590 0.00000000 -0.18468647 ]
H [ -0.78397590 0.00000000 -0.18468647 ]
}
)
% basis set specification
basis<GaussianBasisSet>: (
name = "3-21G"
molecule = $:molecule
)
mpqc: (
checkpoint = no
savestate = no
restart = no
% molecular coordinates for optimization
coor<SymmMolecularCoor>: (
molecule = $:molecule
generator<IntCoorGen>: (
molecule = $:molecule
)
)
do_energy = no
do_gradient = no
% method for computing the molecule's energy
mole<CLHF>: (
molecule = $:molecule
basis = $:basis
memory = 16000000
coor = $..:coor
guess_wavefunction<CLHF>: (
molecule = $:molecule
total_charge = 0
basis<GaussianBasisSet>: (
molecule = $:molecule
name = "STO-3G"
)
memory = 16000000
)
hessian<FinDispMolecularHessian>: (
only_totally_symmetric = yes
eliminate_quadratic_terms = no
checkpoint = no
)
)
optimize = yes
% optimizer object for the molecular geometry
opt<NewtonOpt>: (
print_hessian = yes
max_iterations = 20
function = $..:mole
convergence<MolEnergyConvergence>: (
cartesian = yes
energy = $..:..:mole
)
)
)
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