coupling

Compute the electronic couplings from log and orbital files. 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+
dftcoupling.degeneracy	0.0	Criterium for the degeneracy of two levels	float+
dftcoupling.levA	1	Output HOMO, …, HOMO-levels; LUMO, …, LUMO+levels, molecule A	int+
dftcoupling.levB	1	Output HOMO, …, HOMO-levels; LUMO, …, LUMO+levels, molecule B	int+
moleculeA.log	A.log	Log file of molecule A
moleculeA.orbitals	A.orb	Orbitals file
moleculeB.log	B.log	Log file of molecule B
moleculeB.orbitals	B.orb	Orbitals file
dimerAB.log	AB.log	Log file of dimer AB
dimerAB.orbitals	AB.orb	Orbitals file

Note

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