6.2.1.4.1. eqm

Executes qm calculations for individual molecules 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
tasks	input,dft,parse,gwbse,esp	tasks to perform during calculation	[input dft parse gwbse esp]
job_file	eqm.jobs	name of jobfile to which jobs are written
map_file	votca_map.xml	xml file with segment definition
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
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+
esp_options.state	n2s1	ground-,excited or transitionstate
esp_options.method	CHELPG	Method to use derive partial charges	CHELPG mulliken loewdin
esp_options.gridsize	fine	Grid accuracy for numerical integration within CHELPG and GDMA	coarse medium fine xfine xcoarse
esp_options.constraints.region.indices	REQUIRED	indeces of atoms in this fragment, e.g. 1 3 13:17
esp_options.constraints.region.charge		charge of region
esp_options.constraints.pair		Constraint where two atoms have to have the same charge, give atom indeces e.g. 1,2
esp_options.svd.conditionnumber	1e-9	Condition number under which inverses are dropped	float+

Note

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