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.

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 `