# 6.4.1.4.4. dftgwbse

Compute electronic excitations using GW-BSE 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.

Property Name | Default Value | Description | Valid Input
--- | --- | --- | ---
job_name | system | Input file name without extension, also used for intermediate files |
dftpackage.name | xtp | Name of the DFT package | xtp orca
dftpackage.charge | 0 | Molecular charge | int
dftpackage.spin | 1 | Molecular multiplicity | int+
dftpackage.basisset | def2-tzvp | Basis set for MOs |
dftpackage.auxbasisset | OPTIONAL | Auxiliary basis set for RI |
dftpackage.externalfield | OPTIONAL | Field given in x y z components |
dftpackage.executable | OPTIONAL | Path to executable for dftpackage |
dftpackage.ecp | OPTIONAL | Effective Core Potentials for DFT Calculations |
dftpackage.optimize | false | Perform a molecular geometry optimization | bool
dftpackage.functional | XC_HYB_GGA_XC_PBEH | Exchange correlation functional used. You can also specify an exchange and a correlation functional |
dftpackage.scratch | /tmp/qmpackage | path to the scratch folder |
dftpackage.polarization | false | Calculate polarisation | bool
dftpackage.dipole_spacing | 0.1 | Spacing for splitting multipoles into charges | float+
dftpackage.temporary_file | temp | Filename for temporary files without extension |
dftpackage.convergence_tightness | tight | How accurate the dft self-consistency has to be | low normal tight verytight
dftpackage.cleanup |  | files to remove after the calculation. Specify the fileextensions |
dftpackage.initial_guess | atom | Method to use to make initial guess, independent(electrons) or atom(densities) or previous calculation keyword orbfile | independent atom orbfile
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 |
dftpackage.xtpdft.dft_in_dft.activeatoms |  | Indices of atoms in active region |
dftpackage.xtpdft.dft_in_dft.threshold | 0.4 | Mulliken population above which orbital is considered in the active region |
dftpackage.xtpdft.dft_in_dft.levelshift | 10000.0 | Levelshift energy for the projection operator |
dftpackage.xtpdft.dft_in_dft.truncate_basis | false | Truncate the basis-set to active atoms only | bool
dftpackage.xtpdft.dft_in_dft.truncation_threshold | 1e-4 | Threshold to convert an inactive atom to a border atom | float+
dftpackage.xtpdft.screening_eps | 1e-9 | screening eps | float+
dftpackage.xtpdft.fock_matrix_reset | 5 | how often the fock matrix is reset | int+
dftpackage.xtpdft.integration_grid | medium | vxc grid quality | xcoarse coarse medium fine xfine
dftpackage.xtpdft.convergence.energy | 1E-7 | DeltaE at which calculation is converged | float+
dftpackage.xtpdft.convergence.method | DIIS | Main method to use for convergence accelertation | DIIS mixing
dftpackage.xtpdft.convergence.DIIS_start | 0.002 | DIIS error at which DIIS takes over | float+
dftpackage.xtpdft.convergence.ADIIS_start | 0.8 | DIIS error at which ADIIS takes over | float+
dftpackage.xtpdft.convergence.DIIS_length | 20 | old hamiltonians to keep in history | int+
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
dftpackage.xtpdft.convergence.levelshift | 0.0 | levelshift to apply to hamiltonian | float+
dftpackage.xtpdft.convergence.levelshift_end | 0.2 | DIIS error at levelshifting is disabled | float+
dftpackage.xtpdft.convergence.max_iterations | 100 | max iterations to use | int+
dftpackage.xtpdft.convergence.error | 1e-7 | convergence error | float+
dftpackage.xtpdft.convergence.mixing | 0.7 | mixing parameter for linear mixing of density matrices | float+
mpsfile | OPTIONAL | MPS file to read from with external multipoles for embedding |
guess | OPTIONAL | File to read the wave function if the use guess flag is set to true |
tasks | input,dft,parse,gwbse | task to compute | [guess input dft parse gwbse localize dft_in_dft]
gwbse.tasks | all | tasks to do | [gw singlets triplets all]
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
gwbse.rpamax |  | only needed, if ranges is factor or explicit, number of levels in rpa |
gwbse.qpmin |  | only needed, if ranges is factor or explicit, lowest MO to be used in GW |
gwbse.qpmax |  | only needed, if ranges is factor or explicit, highest MO to be used in GW |
gwbse.bsemin |  | only needed, if ranges is factor or explicit, lowest MO to be used in BSE |
gwbse.bsemax |  | only needed, if ranges is factor or explicit, highest MO to be used in BSE |
gwbse.ignore_corelevels | none | exclude core MO level from calculation on RPA,GW or BSE level | RPA GW BSE none
gwbse.auxbasisset | OPTIONAL | Auxiliary basis set for RI, only used if DFT has no auxiliary set |
gwbse.gw.mode | evGW | use single short (G0W0) or self-consistent GW (evGW) | evGW G0W0
gwbse.gw.scissor_shift | 0.0 | preshift unoccupied MOs by a constant for GW calculation | float
gwbse.gw.sigma_integrator | ppm | self-energy correlation integration method | ppm exact cda
gwbse.gw.eta | 1e-3 | small parameter eta of the Green’s function | float+
gwbse.gw.alpha | 1e-3 | parameter to smooth residue and integral calculation for the contour deformation technique | float
gwbse.gw.quadrature_scheme | legendre | If CDA is used for sigma integration this set the quadrature scheme to use | hermite laguerre legendre
gwbse.gw.quadrature_order | 12 | Quadrature order if CDA is used for sigma integration | 8 10 12 14 16 18 20 40 100
gwbse.gw.qp_solver | grid | QP equation solve method | fixedpoint grid
gwbse.gw.qp_grid_steps | 1001 | number of QP grid points | int+
gwbse.gw.qp_grid_spacing | 0.001 | spacing of QP grid points | float+
gwbse.gw.qp_sc_max_iter | 100 | maximum number of iterations for quasiparticle equation solution | int+
gwbse.gw.qp_sc_limit | 1e-5 | quasiparticle equation solver convergence | float+
gwbse.gw.sc_max_iter | 50 | Maximum number of iterations in eVGW | int+
gwbse.gw.mixing_order | 20 | Mixing of QP energies in evGW - 0: plain, 1: linear, >1: Anderson | int+
gwbse.gw.sc_limit | 1e-5 | evGW convergence criteria | float+
gwbse.gw.mixing_alpha | 0.7 | mixing alpha, also linear mixing | float+
gwbse.gw.rebuild_3c_freq | 5 | how often the 3c integrals in iterate should be rebuilt | int+
gwbse.gw.sigma_plot.states |  | plot sigma(omega) for the following states, e.g 1 3 5 |
gwbse.gw.sigma_plot.steps | 201 | points to plot | int+
gwbse.gw.sigma_plot.spacing | 1e-2 | spacing of points units | float+
gwbse.gw.sigma_plot.filename | QPenergies_sigma.dat |  |
gwbse.bse.exctotal | 10 | maximum number of BSE states to calculate | int+
gwbse.bse.useTDA | false | use TDA for BSE | bool
gwbse.bse.dyn_screen_max_iter | 0 | maximum number of iterations for perturbative dynamical screening in BSE | int+
gwbse.bse.dyn_screen_tol | 1e-5 | convergence tolerance for perturbative dynamical screening in BSE | float+
gwbse.bse.davidson.correction | DPR | Davidson correction method | DPR OLSEN
gwbse.bse.davidson.tolerance | normal | Numerical tolerance | loose normal strict lapack
gwbse.bse.davidson.update | safe | how large the search space | min safe max
gwbse.bse.davidson.maxiter | 50 | max iterations | int+
gwbse.bse.use_Hqp_offdiag | false | Using symmetrized off-diagonal elements of QP Hamiltonian in BSE | bool
gwbse.bse.print_weight | 0.5 | print exciton WF composition weight larger than minimum | float+
gwbse.bse.fragments.fragment.indices | REQUIRED | indices of atoms in this fragment, e.g. 1 3 13:17 |
localize.max_iterations | 10000 | Maximum number of iterations for PM Localization | int+
localize.convergence_limit | 1e-5 | Convergence criteria for PM localization |
localize.method | unitary-optimizer | Method for the localization optimization | [jacobi-sweeps unitary-optimizer]
logging_file | OPTIONAL | File to send logging data to. |
archiveA | OPTIONAL | orbfile for moleculeA of guess |
archiveB | OPTIONAL | orbfile for moleculeA of guess |

Note

An xml file containing the defaults for the dftgwbse calculator can be created via -p dftgwbse -o FILENAME command line options `