6.2.1.4.4. 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 `