1% Emacs should use -*- KeyVal -*- mode 2% this file was automatically generated 3% label: basis set test series 1 4% molecule specification 5molecule<Molecule>: ( 6 symmetry = D2H 7 unit = angstrom 8 { atoms geometry } = { 9 H [ 0.000000000000 0.000000000000 0.370000000000 ] 10 H [ 0.000000000000 0.000000000000 -0.370000000000 ] 11 } 12) 13% basis set specification 14basis<GaussianBasisSet>: ( 15 name = "6-311G" 16 molecule = $:molecule 17) 18mpqc: ( 19 checkpoint = no 20 savestate = no 21 restart = no 22 % molecular coordinates for optimization 23 coor<SymmMolecularCoor>: ( 24 molecule = $:molecule 25 generator<IntCoorGen>: ( 26 molecule = $:molecule 27 ) 28 ) 29 do_energy = yes 30 do_gradient = yes 31 % method for computing the molecule's energy 32 mole<CLHF>: ( 33 molecule = $:molecule 34 basis = $:basis 35 coor = $..:coor 36 memory = 32000000 37 total_charge = 0 38 multiplicity = 1 39 print_npa = yes 40 guess_wavefunction<CLHF>: ( 41 molecule = $:molecule 42 total_charge = 0 43 multiplicity = 1 44 basis<GaussianBasisSet>: ( 45 molecule = $:molecule 46 name = "STO-3G" 47 ) 48 memory = 32000000 49 ) 50 ) 51 optimize = no 52 % optimizer object for the molecular geometry 53 opt<QNewtonOpt>: ( 54 max_iterations = 20 55 function = $..:mole 56 update<BFGSUpdate>: () 57 convergence<MolEnergyConvergence>: ( 58 cartesian = yes 59 energy = $..:..:mole 60 ) 61 ) 62) 63