qmmm **** Executes qmmm calculations for individual molecules and clusters The following table contains the defaults input options for the calculator, The default `OPTIONAL` means this option is switched off, if no input is given. `REQUIRED` arguments have to be specified, otherwise an error is thrown. .. list-table:: :header-rows: 1 :widths: 30 20 15 15 :align: center * - Property Name - Default Value - Description - Valid Input * - print_regions_pdb - true - print the geometry of the regions to a pdb file - bool * - max_iterations - 100 - max iterations for qmmm scf loop - int+ * - map_file - votca_map.xml - xml file with segment definition - * - job_file - qmmm_jobs.xml - name of jobfile to which jobs are written - * - io_jobfile.states - n e h - states to write jobs for and which to parse from jobfile - * - io_jobfile.segments - all - segments to write jobs for and which to parse from jobfile - * - io_jobfile.use_gs_for_ex - false - If true uses the ground state geometry for excited states - * - regions.qmregion.state - n - initial state to track or ground state for dftcalculations - * - regions.qmregion.gwbse.tasks - all - tasks to do - | [gw | singlets | triplets | all] * - regions.qmregion.gwbse.ranges - default - | default: all levels in RPA, 1:2*HOMO in QP and all in | BSE; other options: factor,explicit - | default | factor | explicit | full * - regions.qmregion.gwbse.rpamax - - | only needed, if ranges is factor or explicit, number of | levels in rpa - * - regions.qmregion.gwbse.qpmin - - | only needed, if ranges is factor or explicit, lowest MO | to be used in GW - * - regions.qmregion.gwbse.qpmax - - | only needed, if ranges is factor or explicit, highest | MO to be used in GW - * - regions.qmregion.gwbse.bsemin - - | only needed, if ranges is factor or explicit, lowest MO | to be used in BSE - * - regions.qmregion.gwbse.bsemax - - | only needed, if ranges is factor or explicit, highest | MO to be used in BSE - * - regions.qmregion.gwbse.ignore_corelevels - none - | exclude core MO level from calculation on RPA,GW or BSE | level - | RPA | GW | BSE | none * - regions.qmregion.gwbse.auxbasisset - OPTIONAL - | Auxiliary basis set for RI, only used if DFT has no auxiliary | set - * - regions.qmregion.gwbse.gw.mode - evGW - use single short (G0W0) or self-consistent GW (evGW) - | evGW | G0W0 * - regions.qmregion.gwbse.gw.scissor_shift - 0.0 - preshift unoccupied MOs by a constant for GW calculation - float * - regions.qmregion.gwbse.gw.sigma_integrator - ppm - self-energy correlation integration method - | ppm | exact | cda * - regions.qmregion.gwbse.gw.eta - 1e-3 - small parameter eta of the Green's function - float+ * - regions.qmregion.gwbse.gw.alpha - 1e-3 - | parameter to smooth residue and integral calculation for | the contour deformation technique - float * - regions.qmregion.gwbse.gw.quadrature_scheme - legendre - | If CDA is used for sigma integration this set the quadrature | scheme to use - | hermite | laguerre | legendre * - regions.qmregion.gwbse.gw.quadrature_order - 12 - Quadrature order if CDA is used for sigma integration - | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 40 | 100 * - regions.qmregion.gwbse.gw.qp_solver - grid - QP equation solve method - | fixedpoint | grid * - regions.qmregion.gwbse.gw.qp_grid_steps - 1001 - number of QP grid points - int+ * - regions.qmregion.gwbse.gw.qp_grid_spacing - 0.001 - spacing of QP grid points - float+ * - regions.qmregion.gwbse.gw.qp_sc_max_iter - 100 - | maximum number of iterations for quasiparticle equation | solution - int+ * - regions.qmregion.gwbse.gw.qp_sc_limit - 1e-5 - quasiparticle equation solver convergence - float+ * - regions.qmregion.gwbse.gw.sc_max_iter - 50 - Maximum number of iterations in eVGW - int+ * - regions.qmregion.gwbse.gw.mixing_order - 20 - | Mixing of QP energies in evGW - 0: plain, 1: linear, >1: | Anderson - int+ * - regions.qmregion.gwbse.gw.sc_limit - 1e-5 - evGW convergence criteria - float+ * - regions.qmregion.gwbse.gw.mixing_alpha - 0.7 - mixing alpha, also linear mixing - float+ * - regions.qmregion.gwbse.gw.rebuild_3c_freq - 5 - how often the 3c integrals in iterate should be rebuilt - int+ * - regions.qmregion.gwbse.gw.sigma_plot.states - - plot sigma(omega) for the following states, e.g 1 3 5 - * - regions.qmregion.gwbse.gw.sigma_plot.steps - 201 - points to plot - int+ * - regions.qmregion.gwbse.gw.sigma_plot.spacing - 1e-2 - spacing of points units - float+ * - regions.qmregion.gwbse.gw.sigma_plot.filename - QPenergies_sigma.dat - - * - regions.qmregion.gwbse.bse.exctotal - 10 - maximum number of BSE states to calculate - int+ * - regions.qmregion.gwbse.bse.useTDA - false - use TDA for BSE - bool * - regions.qmregion.gwbse.bse.dyn_screen_max_iter - 0 - | maximum number of iterations for perturbative dynamical | screening in BSE - int+ * - regions.qmregion.gwbse.bse.dyn_screen_tol - 1e-5 - | convergence tolerance for perturbative dynamical screening | in BSE - float+ * - regions.qmregion.gwbse.bse.davidson.correction - DPR - Davidson correction method - | DPR | OLSEN * - regions.qmregion.gwbse.bse.davidson.tolerance - normal - Numerical tolerance - | loose | normal | strict | lapack * - regions.qmregion.gwbse.bse.davidson.update - safe - how large the search space - | min | safe | max * - regions.qmregion.gwbse.bse.davidson.maxiter - 50 - max iterations - int+ * - regions.qmregion.gwbse.bse.use_Hqp_offdiag - false - | Using symmetrized off-diagonal elements of QP Hamiltonian | in BSE - bool * - regions.qmregion.gwbse.bse.print_weight - 0.5 - print exciton WF composition weight larger than minimum - float+ * - regions.qmregion.gwbse.bse.fragments.fragment.indices - REQUIRED - indices of atoms in this fragment, e.g. 1 3 13:17 - * - regions.qmregion.dftpackage.name - xtp - Name of the DFT package - | xtp | orca * - regions.qmregion.dftpackage.charge - 0 - Molecular charge - int * - regions.qmregion.dftpackage.spin - 1 - Molecular multiplicity - int+ * - regions.qmregion.dftpackage.basisset - def2-tzvp - Basis set for MOs - * - regions.qmregion.dftpackage.auxbasisset - OPTIONAL - Auxiliary basis set for RI - * - regions.qmregion.dftpackage.externalfield - OPTIONAL - Field given in x y z components - * - regions.qmregion.dftpackage.executable - OPTIONAL - Path to executable for dftpackage - * - regions.qmregion.dftpackage.ecp - OPTIONAL - Effective Core Potentials for DFT Calculations - * - regions.qmregion.dftpackage.optimize - false - Perform a molecular geometry optimization - bool * - regions.qmregion.dftpackage.functional - XC_HYB_GGA_XC_PBEH - | Exchange correlation functional used. You can also specify | an exchange and a correlation functional - * - regions.qmregion.dftpackage.scratch - /tmp/qmpackage - path to the scratch folder - * - regions.qmregion.dftpackage.polarization - false - Calculate polarisation - bool * - regions.qmregion.dftpackage.dipole_spacing - 0.1 - Spacing for splitting multipoles into charges - float+ * - regions.qmregion.dftpackage.temporary_file - temp - Filename for temporary files without extension - * - regions.qmregion.dftpackage.convergence_tightness - tight - How accurate the dft self-consistency has to be - | low | normal | tight | verytight * - regions.qmregion.dftpackage.cleanup - - | files to remove after the calculation. Specify the fileextensions | - * - regions.qmregion.dftpackage.initial_guess - atom - | Method to use to make initial guess, independent(electrons) | or atom(densities) or previous calculation keyword orbfile - | independent | atom | orbfile * - regions.qmregion.dftpackage.orca - - | orca specific keywords can be added here, where the xml | tag corresponds to the option and the value to the option's | value - * - regions.qmregion.dftpackage.xtpdft.dft_in_dft.activeatoms - - Indices of atoms in active region - * - regions.qmregion.dftpackage.xtpdft.dft_in_dft.threshold - 0.4 - | Mulliken population above which orbital is considered | in the active region - * - regions.qmregion.dftpackage.xtpdft.dft_in_dft.levelshift - 10000.0 - Levelshift energy for the projection operator - * - regions.qmregion.dftpackage.xtpdft.dft_in_dft.truncate_basis - false - Truncate the basis-set to active atoms only - bool * - regions.qmregion.dftpackage.xtpdft.dft_in_dft.truncation_threshold - 1e-4 - Threshold to convert an inactive atom to a border atom - float+ * - regions.qmregion.dftpackage.xtpdft.screening_eps - 1e-9 - screening eps - float+ * - regions.qmregion.dftpackage.xtpdft.fock_matrix_reset - 5 - how often the fock matrix is reset - int+ * - regions.qmregion.dftpackage.xtpdft.integration_grid - medium - vxc grid quality - | xcoarse | coarse | medium | fine | xfine * - regions.qmregion.dftpackage.xtpdft.convergence.energy - 1E-7 - DeltaE at which calculation is converged - float+ * - regions.qmregion.dftpackage.xtpdft.convergence.method - DIIS - Main method to use for convergence accelertation - | DIIS | mixing * - regions.qmregion.dftpackage.xtpdft.convergence.DIIS_start - 0.002 - DIIS error at which DIIS takes over - float+ * - regions.qmregion.dftpackage.xtpdft.convergence.ADIIS_start - 0.8 - DIIS error at which ADIIS takes over - float+ * - regions.qmregion.dftpackage.xtpdft.convergence.DIIS_length - 20 - old hamiltonians to keep in history - int+ * - regions.qmregion.dftpackage.xtpdft.convergence.DIIS_maxout - false - | if true remove the maximum element in the history if DIIS_length | is exceeded.Otherwise, the oldest element is removed. - bool * - regions.qmregion.dftpackage.xtpdft.convergence.levelshift - 0.0 - levelshift to apply to hamiltonian - float+ * - regions.qmregion.dftpackage.xtpdft.convergence.levelshift_end - 0.2 - DIIS error at levelshifting is disabled - float+ * - regions.qmregion.dftpackage.xtpdft.convergence.max_iterations - 100 - max iterations to use - int+ * - regions.qmregion.dftpackage.xtpdft.convergence.error - 1e-7 - convergence error - float+ * - regions.qmregion.dftpackage.xtpdft.convergence.mixing - 0.7 - mixing parameter for linear mixing of density matrices - float+ * - regions.qmregion.localize.max_iterations - 10000 - Maximum number of iterations for PM Localization - int+ * - regions.qmregion.localize.convergence_limit - 1e-5 - Convergence criteria for PM localization - * - regions.qmregion.localize.method - unitary-optimizer - Method for the localization optimization - | [jacobi-sweeps | unitary-optimizer] * - regions.qmregion.statetracker.oscillatorstrength - OPTIONAL - picks first state above a threshold - float+ * - regions.qmregion.statetracker.localisation.fragment - REQUIRED - | Fragment definiton using atomids, can be a combination | of ids and ranges of ids e.g. 1:5 - * - regions.qmregion.statetracker.localisation.threshold - 0.1 - Threshold above which a state is considered localized - * - regions.qmregion.statetracker.chargetransfer.fragment - REQUIRED - | Fragment definiton using atomids, can be a combination | of ids and ranges of ids e.g. 1:5 - * - regions.qmregion.statetracker.chargetransfer.threshold - 0.8 - Threshold above which a state is considered a CT state - * - regions.qmregion.statetracker.density - OPTIONAL - | Tracks state by comparing the density to an earlier state, | you have to specify a minimum threshold, which can be | zero - float+ * - regions.qmregion.statetracker.overlap - OPTIONAL - | Tracks state by calculating the overlap with an earlier | state, you have to specify a minimum threshold, which | can be zero - float+ * - regions.qmregion.grid_for_potential - medium - Grid to integrate influence of qm density om other regions - | xcoarse | coarse | medium | fine | xfine * - regions.qmregion.extgrid - medium - | grid on which the interaction with classical regions is | compute - | xcoarse | coarse | medium | fine | xfine * - regions.qmregion.tolerance_energy - 5e-5 - | if energy difference for this region is below this value | it is considered converged - float+ * - regions.qmregion.tolerance_density - 5e-5 - | if RMS difference of density matrix is below this value | it is considered converged - float+ * - regions.qmregion.tolerance_density_max - 5e-5 - | if Max difference of density matrix is below this value | it is considered converged - float+ * - regions.qmregion.id - REQUIRED - | id of the region, first region has to have id 0, ids must | be consecutive - int * - regions.qmregion.segments - OPTIONAL - | List of segments to include in the region separated by | a whitespace. Each segment is defined by an index and | a qmstate or a filename for the coordinates. e.g 1:s3 | or 0:ORFILES/methane.xyz - * - regions.qmregion.cutoff.radius - REQUIRED - radius - float+ * - regions.qmregion.cutoff.geometry - n - | geometry that should be used for mapping all the segments | in the radius - * - regions.qmregion.cutoff.region - REQUIRED - | Id of the region the cutoff should refer to, can be the | same as this region's id, if segments are specified - int+ * - regions.qmregion.cutoff.explicit_segs - false - | specifies if cutoff with respect to other region should | be only towards segments specified explicitly using the | `segments` tag - bool * - regions.polarregion.id - REQUIRED - | id of the region, first region has to have id 0, ids must | be consecutive - int * - regions.polarregion.segments - OPTIONAL - | List of segments to include in the region separated by | a whitespace. Each segment is defined by an index and | a qmstate or a filename for the coordinates. e.g 1:s3 | or 0:ORFILES/methane.xyz - * - regions.polarregion.cutoff.radius - REQUIRED - radius - float+ * - regions.polarregion.cutoff.geometry - n - | geometry that should be used for mapping all the segments | in the radius - * - regions.polarregion.cutoff.region - REQUIRED - | Id of the region the cutoff should refer to, can be the | same as this region's id, if segments are specified - int+ * - regions.polarregion.cutoff.explicit_segs - false - | specifies if cutoff with respect to other region should | be only towards segments specified explicitly using the | `segments` tag - bool * - regions.polarregion.tolerance_energy - 5e-5 - | if energy difference for this region is below this value | it is considered converged - float+ * - regions.polarregion.tolerance_dipole - 5e-5 - | convergence for interior iterations to converge polarisation | response, solving linear syste, - float+ * - regions.polarregion.max_iter - 500 - Maximum number of iterations for interior iteration - * - regions.polarregion.exp_damp - 0.39 - Thole sharpness parameter - * - regions.staticregion.id - REQUIRED - | id of the region, first region has to have id 0, ids must | be consecutive - int * - regions.staticregion.segments - OPTIONAL - | List of segments to include in the region separated by | a whitespace. Each segment is defined by an index and | a qmstate or a filename for the coordinates. e.g 1:s3 | or 0:ORFILES/methane.xyz - * - regions.staticregion.cutoff.radius - REQUIRED - radius - float+ * - regions.staticregion.cutoff.geometry - n - | geometry that should be used for mapping all the segments | in the radius - * - regions.staticregion.cutoff.region - REQUIRED - | Id of the region the cutoff should refer to, can be the | same as this region's id, if segments are specified - int+ * - regions.staticregion.cutoff.explicit_segs - false - | specifies if cutoff with respect to other region should | be only towards segments specified explicitly using the | `segments` tag - bool .. note:: An *xml* file containing the defaults for the `qmmm` calculator can be created via `-p qmmm -o FILENAME` command line options `