source: tests/regression/Parser/Mpqc/pre/testCLKS.in@ 1ca493a

mpqc: (
        checkpoint = no
        restart = no
        savestate = no
        do_gradient = yes
        mole<CLKS>: (
                functional<StdDenFunctional>:(name=B3LYP)
                molecule = $:molecule
                basis = $:basis
                maxiter = 1000
                memory = 16000000
        )
)
molecule<Molecule>: (
        unit = angstrom
        { atoms geometry } = {
                O [ -0.505735   0       0 ]
                H [ 0.252867    0       0.504284 ]
                H [ 0.252867    0       -0.504284 ]
        }
)
basis<GaussianBasisSet>: (
        name = "3-21G"
        molecule = $:molecule
)