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 `