opto_film_props_driver.py Command Help
Command: $SCHRODINGER/run opto_film_props_gui_dir/opto_film_props_driver.py
usage: $SCHRODINGER/run opto_film_props_gui_dir/opto_film_props_driver.py
[-h] [-seet] [-no_structures] [-reorg EV] [-acceptor INDEX]
[-donor INDEX] [-d_corr EV] [-a_corr EV] [-isc] [-isc_reorg EV]
[-risc_reorg EV] [-calc_isc_risc_reorg] [-isc_risc_reorg_from_rep]
[-qm_reorg EV] [-isc_type INDEX] [-singlet_idxs 0,1,2,3,...]
[-triplet_idxs 1,2,3,...] [-isc_risc_reorg_scf_t1_opt] [-fast_fail]
[-tdm] [-type INDEX] [-method MOMENT_CALCULATION]
[-indexes INDEX1,INDEX2] [-axis AXIS] [-refractive_idx]
[-polar_method {rep,all}] [-polar_freq_start EV] [-polar_freq_step EV]
[-polar_freq_n POLAR_FREQ_N] [-mass_density g/cm^3]
[-refractive_idx_axes {xyz,cell,diag}] [-extinction_coeff]
[-extinction_coeff_method {rep,all}]
[-extinction_coeff_axes {xyz,cell}] [-extinction_coeff_eps eV]
[-temp K] [-keywords KEYWORD=VALUE KEYWORD=VALUE...] [-TPP TPP]
[-HOST <hostname>] [-D] [-VIEWNAME <viewname>] [-JOBNAME JOBNAME]
[-SUBHOST <hostname> or -SUBHOST <hostname:nproc> or -SUBHOST "hostname1:nproc1 ... hostnameN:nprocN"]
input_file
Driver for computing optoelectronic film properties. Copyright Schrodinger,
LLC. All rights reserved.
positional arguments:
input_file Input file
options:
-h, -help Show this help message and exit.
-temp K Temperature in units of K. (default: 300.0)
-keywords KEYWORD=VALUE KEYWORD=VALUE...
Space-separated Jaguar keywords. If this is the last
flag before the input file name, terminate the list of
keywords with two dashes (--). (default: dftname=B3LYP
basis=LACVP**)
-TPP TPP Specify the number of threads to use for parallelizing
each subjob that supports threading. (default: 1)
Singlet Exciton Energy Transfer (SEET):
-seet Do SEET rate calculation (default: False)
-no_structures Do not create a final file of structures (default:
False)
-reorg EV The S1 reorganization energy (default: 0.1)
-acceptor INDEX The molecular index of one of the molecules of the
type to be an acceptor. (default: None)
-donor INDEX The molecular index of one of the molecules of the
type to be a donor. (default: None)
-d_corr EV The correction to the donor excitation energy (eV).
(default: 0.0)
-a_corr EV The correction to the acceptor excitation energy (eV).
(default: 0.0)
Intersystem Crossing (ISC) Rate:
-isc Calculate ISC (singlet-to-triplet) and reverse ISC
(RISC) (triplet-to-singlet) rates. (default: False)
-isc_reorg EV The reorganization energy of the triplet with respect
to the singlet used to calculate the ISC rate. See
also the option -calc_isc_risc_reorg. (default: 0.1)
-risc_reorg EV The reorganization energy of the singlet with respect
to the triplet used to calculate the RISC rate. See
also the option -calc_isc_risc_reorg. (default: 0.1)
-calc_isc_risc_reorg Calculate ISC (singlet-to-triplet) and reverse ISC
(RISC) (triplet-to-singlet) reorganization energies.
See also the options -isc_reorg and -risc_reorg. This
option takes precedence. (default: False)
-isc_risc_reorg_from_rep
Only calculate ISC and RISC reorganization energies
for a single representative molecule of the chosen
molecule type (see flag "-isc_type"). Only used when
flag "-calc_isc_risc_reorg" is used. (default: False)
-qm_reorg EV The quantum-mechanical contribution to the
reorganization energy used to calculate the Huang-Rhys
parameters. (default: 0.05)
-isc_type INDEX The molecular index of one of the molecules of the
type to compute the intersystem crossing (ISC/RISC)
rate for. If the input structure contains more than
one type of molecule this flag must be given.
(default: None)
-singlet_idxs 0,1,2,3,...
The singlet excited states (0-based) for which to
calculate the properties ISC reorganization energy
and/or RISC reorganization energy using TDDFT.
(default: 1)
-triplet_idxs 1,2,3,...
The triplet excited states (1-based) for which to
calculate the properties ISC reorganization energy
and/or RISC reorganization energy using TDDFT.
(default: 1)
-isc_risc_reorg_scf_t1_opt
By default the T1 geometry optimization needed if
calculating the ISC/RISC reorganization energies is
performed using TDDFT from the S0 reference function.
Use this option to instead optimize T1 using SCF.
(default: False)
-fast_fail By default if a subjob for a step in a workflow fails
then subjobs for any child steps will not be run. In
such a case subjobs for sibling steps will be
unaffected and the workflow itself will not
necessarily fail. Use this flag to instead force kill
all subjobs in the workflow if any subjob fails and
treat the entire workflow as a failure. (default:
False)
Transition Dipole Moment Order Parameter:
-tdm Do transition dipole moment order parameter
calculation (default: False)
-type INDEX The molecular index of one of the molecules of the
type to compute the order parameter for. If the input
structure contains more than one type of molecule this
flag must be given. (default: None)
-method MOMENT_CALCULATION
The method used to derive the transition dipole
moment. Choices are "rep", "all", or "atoms". rep
indicates that the transition dipole moment should be
calculated for a single representative molecule and
then rotated onto the frame of each other molecule.
all indicates that the transition dipole moment should
be calculated directly for each molecule. atoms
indicates that two atom indexes will be given. These
two atoms in each molecule will define the moment for
that molecule. For atoms, -indexes must also be given.
(default: rep)
-indexes INDEX1,INDEX2
For -method atoms, the comma-separated indexes of the
two atoms (from, to) that define the transition dipole
moment. Ex: 5,17. (default: None)
-axis AXIS The axis to compute the order parameter relative to.
Choices are x, y, z. (default: z)
Refractive Index:
-refractive_idx Do refractive index calculations. (default: False)
-polar_method {rep,all}
The method used to derive the frequency-dependent
polarizabilities. Choices are "rep" or "all". "rep"
indicates that the polarizability tensor should be
calculated for a single representative molecule of
each type and then rotated onto the frame of each
other corresponding molecule. "all" indicates that the
polarizability tensor should be calculated directly
for each molecule. (default: all)
-polar_freq_start EV Starting frequency in eV for frequency-dependent
polarizability calculations. (default: 1.2)
-polar_freq_step EV Step in the frequency in eV for frequency-dependent
polarizability calculations. (default: 0.2)
-polar_freq_n POLAR_FREQ_N
Number of frequenies for frequency-dependent
polarizability calculations. (default: 10)
-mass_density g/cm^3 Mass density in g/cm^3 of the material for which the
refractive index is being calculated. (default: 1.0)
-refractive_idx_axes {xyz,cell,diag}
Specifies the vectors (i, j, and k) along which the
refractive index is calculated. The option "xyz"
calculates components along the x, y, and z
directions. The option "cell" calculates components
along the a, b, and c lattice vectors of the input
cell. If the cell is orthorhombic and a, b, and c are
along x, y, and z then this option is equivalent to
using the "xyz" option. The option "diag" diagonalizes
the polarizability tensor at each frequency and
chooses the vectors from that with the largest
eigenvalue. (default: cell)
Extinction Coefficient:
-extinction_coeff Do extinction coefficient calculations. (default:
False)
-extinction_coeff_method {rep,all}
The method used to derive the transition dipole
moment. Choices are "rep" or "all". "rep" indicates
that the transition dipole moment should be calculated
for a single representative of each type of molecule
and then rotated onto the frame of each other
molecule. "all" indicates that the transition dipole
moment should be calculated directly for each
molecule. (default: all)
-extinction_coeff_axes {xyz,cell}
Specifies the vectors (i, j, and k) along which the
extinction coefficient is calculated. The option "xyz"
calculates components along the x, y, and z
directions. The option "cell" calculates components
along the a, b, and c lattice vectors of the input
cell. If the cell is orthorhombic and a, b, and c are
along x, y, and z then this option is equivalent to
using the "xyz" option. (default: cell)
-extinction_coeff_eps eV
Value in eV used to bin excitation energies when
preparing the absorption spectrum. (default: 0.05)
Job Control Options:
-HOST <hostname> Run job remotely on the indicated host entry.
(default: localhost)
-D, -DEBUG Show details of Job Control operation. (default:
False)
-VIEWNAME <viewname> Specifies viewname used in job filtering in maestro.
(default: False)
-JOBNAME JOBNAME Provide an explicit name for the job. (default: None)
Standard Options:
-SUBHOST <hostname> or -SUBHOST <hostname:nproc> or -SUBHOST "hostname1:nproc1 ... hostnameN:nprocN"
Run the subjobs on the specified hosts. The driver is
run on the host specified with -HOST. (default: None)