% for mpqcicmpqc:(  frozen_docc = 1  frozen_uocc = 1)default:(  % for open shell  %opentype = highspin  %docc = 3  %socc = 2  %mp2 = yes  %dertype = none  % for closed shell  mp2 = yes  dertype = first  basis = $:basis  molecule = $:molecule)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%gradient = yesnproc = 2coor = $:symcoormessage = $:message1basis = $:sto3gbasisbasis_matrixkit = $:localmatrixkit% open shell%molecule = $:ch2_c1%reference = $:hsosscf_reference% closed shellmolecule = $:water_c1reference = $:clscf_reference%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% molecular energy%%mole<MBPT2>: (  % Function  value_accuracy = 1e-9  gradient_accuracy = 1e-7  % MolecularEnergy input  molecule = $:molecule  basis = $:basis  % comment out coor if molecule is an atom  coor = $:coor  % MBPT2  debug = no  reference = $:reference  nfzc = 1  nfzv = 1)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% reference energy%%hsosscf_reference<HSOSHF>: (  matrixkit = $:localmatrixkit  memory=32000000  value_accuracy = 1e-9  gradient_accuracy = 1e-7  % MolecularEnergy input  molecule = $:molecule  basis = $:basis  % SCF input  %total_charge = 1  %maxiter=2  extrap<DIIS>: (    n = 4  )  %guess_wavefunction = "scftest.wfn"  %guess_wavefunction = $:hsosscf_guess)hsosscf_guess<HSOSHF>: (  integral_storage=32000000  value_accuracy = 1e-7  molecule = $:molecule  coor = $:coor  basis = $:basis)clscf_reference<CLHF>: (  matrixkit = $:localmatrixkit  memory=32000000  value_accuracy = 1e-9  gradient_accuracy = 1e-7  % MolecularEnergy input  molecule = $:molecule  basis = $:basis  % SCF input  %total_charge = 1  %maxiter=2  extrap<DIIS>: (    n = 4  )  %guess_wavefunction = "scftest.wfn"  %guess_wavefunction = $:guess)clscf_guess<CLHF>: (  integral_storage=32000000  value_accuracy = 1e-7  molecule = $:molecule  coor = $:coor  basis = $:basis)xopt<QNewtonOpt>: (  convergence = 1.0e-6  max_iterations = 2  function = $:mole  transition_state=no  update<BFGSUpdate>:())%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% basis sets%sto3gbasis<GaussianBasisSet>: (  molecule = $:molecule  name = "STO-3G"  matrixkit = $:basis_matrixkit)321gbasis<GaussianBasisSet>: (  molecule = $:molecule  name = "3-21G"  matrixkit = $:basis_matrixkit)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% matrix kits%localmatrixkit<LocalSCMatrixKit>: (  messagegrp = $:message)replmatrixkit<ReplSCMatrixKit>: (  messagegrp = $:message)distmatrixkit<DistSCMatrixKit>: (  messagegrp = $:message)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% message types%xdebug<Debugger>: ()%message1<ProcMessageGrp>: ()messageShm<ShmMessageGrp>: (  n = $:nproc)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% internal coordinate types%redcoor<RedundMolecularCoor>: (  molecule = $:molecule)symcoor<SymmMolecularCoor>: (  molecule = $:molecule)cartcoor<CartMolecularCoor>: (  molecule = $:molecule)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% a few molecules%ch2_c1<Molecule>: (  symmetry=c1  { atoms geometry } = {      C  [   0.0  0.0   0.0 ]      H  [   1.5  0.0   1.0 ]      H  [  -1.5  0.0   1.0 ]  })h2_c1<Molecule>: (  symmetry=c1  { atoms geometry } = {      H  [  0.0  0.0   0.5 ]      H  [  0.0  0.0  -0.5 ]  })ch2<Molecule>: (  symmetry=c2v  { atoms geometry } = {      C  [   0.0  0.0   0.0 ]      H  [   1.5  0.0   1.0 ]  })coh2<Molecule>: (  symmetry=c2v  { atoms geometry } = {      c  [   0.0           0.0   0.1879589819 ]      o  [   0.0           0.0   2.4872263970 ]      h  [   1.7507128195  0.0  -0.9375926894 ]  })cscoh2<Molecule>: (  symmetry=cs  { atoms geometry } = {      c  [   0.0   0.1879589819 0.0 ]      o  [   0.0   2.4872263970 0.0 ]      h  [   0.1  -0.9375926894 1.7507128195 ]  })tmmc1<Molecule>: (  symmetry=c1  { atoms geometry } = {      c     [  2.8345899953    0.0000000000    0.0000000000 ]      c     [ -1.4172949976   -2.4548269452    0.0000000000 ]      c     [ -1.4172949976    2.4548269452    0.0000000000 ]      c     [  0.0000000000    0.0000000000    0.0000000000 ]      h     [  3.7794533270    1.7007539972    0.0000000000 ]      h     [ -0.4168304964   -4.1234795922    0.0000000000 ]      h     [ -3.3626228306    2.4227255950    0.0000000000 ]      h     [  3.7794533270   -1.7007539972    0.0000000000 ]      h     [ -3.3626228306   -2.4227255950    0.0000000000 ]      h     [ -0.4168304964    4.1234795922    0.0000000000 ]  })tmm<Molecule>: (  symmetry=d3h  { atoms geometry } = {      c     [  2.8345899953    0.0000000000    0.0000000000 ]      c     [  0.0000000000    0.0000000000    0.0000000000 ]      h     [  3.7794533270    1.7007539972    0.0000000000 ]  })ozone_c1<Molecule>: (  symmetry=c1  { atoms geometry } = {      o    [  1.5000000000    0.0000000000    0.0000000000 ]      o    [ -0.7500000000   -1.2990381057    0.0000000000 ]      o    [ -0.7500000000    1.2990381057    0.0000000000 ]  })ozone<Molecule>: (  symmetry=d3h  { atoms geometry } = {      o    [  1.5000000000    0.0000000000    0.0000000000 ]  })h3op_c1<Molecule>: (  symmetry=c1  { atoms geometry } = {      h    [  1.5000000000    0.0000000000    1.0000000000 ]      h    [ -0.7500000000   -1.2990381057    1.0000000000 ]      h    [ -0.7500000000    1.2990381057    1.0000000000 ]      o    [  0.0000000000    0.0000000000    0.0000000000 ]  })h3op<Molecule>: (  symmetry=c3v  { atoms geometry } = {      h    [  1.5000000000    0.0000000000    1.0000000000 ]      o    [  0.0000000000    0.0000000000    0.0000000000 ]  })water_c1<Molecule>: (  symmetry=c1  { atoms geometry } = {      O    [  0.0000000000    0.0000000000    0.0000000000 ]      H    [  1.5000000000    0.0000000000    1.0000000000 ]      H    [ -1.5000000000    0.0000000000    1.0000000000 ]  })water<Molecule>: (  symmetry=c2v  { atoms geometry } = {      H    [  1.5000000000    0.0000000000    1.0000000000 ]      O    [  0.0000000000    0.0000000000    0.0000000000 ]  })mikes<Molecule>: (  symmetry=c1  angstrom=yes  { atoms geometry } = {      C    [  1.5264761842   0.7979554539  -0.7060764810 ]      C    [  1.5305772465   0.8533225498   0.6287581632 ]      H    [  2.3921398065   0.9183857280  -1.3318650729 ]      C    [  0.2063903267   0.5538002045  -1.2025623218 ]      C    [ -0.7592309850   0.4432457133  -0.0472638701 ]      C    [  0.1503040809   0.6410292723   1.2015558449 ]      H    [  2.3964716664   1.0238903635   1.2418818332 ]      H    [ -0.0754056888   0.4828428287  -2.2350323301 ]      C    [ -1.5765612268  -0.8698360370  -0.0394581253 ]      H    [  0.1250820544  -0.2210229150   1.8635233775 ]      H    [ -0.1687964389   1.4925110897   1.7974350145 ]      H    [ -1.4819274216   1.2564220506  -0.0978851281 ]      C    [ -0.7597689491  -2.1289639908  -0.0229696422 ]      H    [ -2.2160135189  -0.8722338850  -0.9195635787 ]      H    [ -2.2401845905  -0.8546904115   0.8219769877 ]      H    [ -0.2565439149  -2.4488485392  -0.9168923791 ]      H    [ -0.3839420181  -2.5205753061   0.9045198698 ]  })he<Molecule>: (  symmetry=c1  { atoms geometry } = {     he [ 0 0 0 ]  })silethc1<Molecule>: (  symmetry = c1  { atoms geometry } = {    si  [-2.50929705  0.00000000  0.00000000]    si  [ 2.50929705  0.00000000  0.00000000]    c   [ 0.00000000 -2.57103777  0.00000000]    c   [ 0.00000000  2.57103777  0.00000000]    h   [ 0.00000000 -3.78418965  1.65770850]    h   [ 0.00000000  3.78418965 -1.65770850]    h   [ 0.00000000  3.78418965  1.65770850]    h   [ 0.00000000 -3.78418965 -1.65770850]    h   [-4.13743057  0.00000000  2.26831382]    h   [ 4.13743057  0.00000000 -2.26831382]    h   [ 4.13743057  0.00000000  2.26831382]    h   [-4.13743057  0.00000000 -2.26831382]  })sileth<Molecule>: (  symmetry = d2h  { atoms geometry } = {    si  [-2.50929705  0.00000000  0.00000000]    c   [ 0.00000000 -2.57103777  0.00000000]    h   [ 0.00000000 -3.78418965  1.65770850]    h   [-4.13743057  0.00000000  2.26831382]  })%% Local Variables:% mode: keyval% End: