Keywords for the various input sections in the program input file can be listed by means of the print_keyword() class method. Examples are given below.
Tasks¶
The different taks below are presented in the same order followed for the Properties description.
| Task | Description |
|---|---|
| scf | Perform a Restricted closed-shell calculation (HF or DFT) |
| roscf | Perform a Restricted open-shell calculation (HF or DFT) |
| uscf | Perform a Unrestricted open-shell calculation (HF or DFT) |
| mp2 | Perform a Restricted closed-shell MP2 calculation |
| romp2 | Perform a Restricted open-shell MP2 calculation |
| ump2 | Perform a Unrestricted open-shell MP2 calculation |
| esp charges | Calculate the ESP charges |
| resp charges | Calculate the RESP charges |
| loprop | Calculate the LoProp charges and polarizabilities |
| optimize | Optimize the geometry in the ground and excited state |
| response | Calculate response properies with TD-DFT and CPP, such as UV/vis or ECD |
| exciton | Use the exciton coupling model to calculate absorption and circular dichroism |
| vibrational | Calculate IR, Raman and resonance Raman spectra |
Molecule¶
mol = vlx.Molecule()
mol.print_keywords() ==========================================================================================
@molecule
------------------------------------------------------------------------------------------
charge integer net charge
multiplicity integer spin multiplicity
units string unit of coordinates, default is Angstrom
xyz multi-line atom and Cartesian coordinates
xyzfile string XYZ file name (conflicts with units/xyz)
==========================================================================================
SCF optimization¶
Here are printed the keywords for the ScfRestrictedDriver(), the same can be done for the ScfRestrictedOpenDriver() and ScfUnrestrictedDriver()
scf_drv = vlx.ScfRestrictedDriver()
scf_drv.print_keywords() ==========================================================================================
@scf
------------------------------------------------------------------------------------------
acc_type string type of SCF convergence accelerator
max_iter integer maximum number of SCF iterations
max_err_vecs integer maximum number of DIIS error vectors
pfon boolean use pFON to accelerate convergence
pfon_temperature float pFON temperature
pfon_delta_temperature float pFON delta temperature
pfon_nocc integer number of occupied orbitals used in pFON
pfon_nvir integer number of virtual orbitals used in pFON
level_shifting float level shifting parameter
level_shifting_delta float level shifting delta
conv_thresh float SCF convergence threshold
eri_thresh float ERI screening threshold
restart boolean restart from checkpoint file
filename string base name of output files
checkpoint_file string name of checkpoint file
timing boolean print timing information
profiling boolean print profiling information
memory_profiling boolean print memory usage
memory_tracing boolean trace memory allocation
print_level integer verbosity of output (1-3)
guess_unpaired_electrons string unpaired electrons for initila guess
point_charges string potential file for point charges
qm_vdw_params string vdw parameter file for QM atoms
==========================================================================================
@method settings
------------------------------------------------------------------------------------------
ri_coulomb boolean use RI-J approximation
ri_auxiliary_basis string RI-J auxiliary basis set
dispersion boolean use D4 dispersion correction
xcfun string exchange-correlation functional
grid_level integer accuracy level of DFT grid (1-8)
potfile string potential file for polarizable embedding
solvation_model string solvation model
cpcm_grid_per_sphere sequence number of C-PCM grid points per sphere
cpcm_cg_thresh float threshold for solving C-PCM charges
cpcm_epsilon float dielectric constant of solvent (C-PCM)
cpcm_x float parameter for scaling function (C-PCM)
cpcm_custom_vdw_radii sequence custom vdw radii for C-PCM
electric_field sequence static electric field
==========================================================================================
UV/vis absorption spectrum¶
prop = vlx.Absorption()
prop.init_driver()
prop.print_keywords() ==========================================================================================
@response
------------------------------------------------------------------------------------------
eri_thresh float ERI screening threshold
batch_size integer batch size for Fock build
conv_thresh float convergence threshold
max_iter integer maximum number of iterations
norm_thresh float norm threshold for adding vector
lindep_thresh float threshold for linear dependence
serial_ratio float serial ratio as in Amdahl's law
use_subcomms boolean use subcommunicators for Fock build
restart boolean restart from checkpoint file
filename string base name of output files
checkpoint_file string name of checkpoint file
force_checkpoint boolean flag for writing checkpoint every iteration
save_solutions boolean save solutions to file
timing boolean print timing information
profiling boolean print profiling information
memory_profiling boolean print memory usage
memory_tracing boolean trace memory allocation
print_level integer verbosity of output (1-3)
nstates integer number of excited states
core_excitation boolean compute core-excited states
num_core_orbitals integer number of involved core-orbitals
nto boolean analyze natural transition orbitals
nto_pairs integer number of NTO pairs in NTO analysis
nto_cubes boolean write NTO cube files
detach_attach boolean analyze detachment/attachment density
detach_attach_cubes boolean write detachment/attachment density cube files
esa boolean compute excited state absorption
esa_from_state integer the state to excite from (e.g. 1 for S1)
cube_origin sequence origin of cubic grid points
cube_stepsize sequence step size of cubic grid points
cube_points sequence number of cubic grid points
tamm_dancoff boolean use Tamm-Dancoff approximation
==========================================================================================
@method settings
------------------------------------------------------------------------------------------
ri_coulomb boolean use RI-J approximation
ri_auxiliary_basis string RI-J auxiliary basis set
xcfun string exchange-correlation functional
grid_level integer accuracy level of DFT grid
potfile string potential file for polarizable embedding
electric_field sequence static electric field
==========================================================================================
Complex response solver¶
cpp_solver = vlx.ComplexResponse()
cpp_solver.print_keywords() ==========================================================================================
@response
------------------------------------------------------------------------------------------
eri_thresh float ERI screening threshold
batch_size integer batch size for Fock build
conv_thresh float convergence threshold
max_iter integer maximum number of iterations
norm_thresh float norm threshold for adding vector
lindep_thresh float threshold for linear dependence
serial_ratio float serial ratio as in Amdahl's law
use_subcomms boolean use subcommunicators for Fock build
restart boolean restart from checkpoint file
filename string base name of output files
checkpoint_file string name of checkpoint file
force_checkpoint boolean flag for writing checkpoint every iteration
save_solutions boolean save solutions to file
timing boolean print timing information
profiling boolean print profiling information
memory_profiling boolean print memory usage
memory_tracing boolean trace memory allocation
print_level integer verbosity of output (1-3)
a_operator string A operator
a_components string Cartesian components of A operator
b_operator string B operator
b_components string Cartesian components of B operator
frequencies sequence frequencies
damping float damping parameter
==========================================================================================
@method settings
------------------------------------------------------------------------------------------
ri_coulomb boolean use RI-J approximation
ri_auxiliary_basis string RI-J auxiliary basis set
xcfun string exchange-correlation functional
grid_level integer accuracy level of DFT grid
potfile string potential file for polarizable embedding
electric_field sequence static electric field
==========================================================================================
Optimization driver¶
opt_drv = vlx.OptimizationDriver(scf_drv)
opt_drv.print_keywords() ==========================================================================================
@optimize
------------------------------------------------------------------------------------------
coordsys string coordinate system
constraints multi-line constraints
check_interval integer interval for checking coordinate system
trust float trust radius to begin with
tmax float maximum value of trust radius
max_iter integer maximum number of optimization steps
transition boolean transition state search
hessian string hessian flag
ref_xyz string reference geometry
keep_files boolean flag to keep output files
conv_maxiter boolean consider converged if max_iter is reached
conv_energy float
conv_grms float
conv_gmax float
conv_drms float
conv_dmax float
==========================================================================================