Input File System with PyOQP

General format for OpenQP inputs contains all of the possible sections and keywords. For Each section an detailed explanation page has been provided at the end of this page.

[INPUT]
charge=
basis=
functional=
method=
runtype=
system=
system2=
d4

[GUESS]
type=
file=
file2=
save_mol=
continue_geom=

[SCF]
type=
maxit=
maxdiis=
diis_reset_mod=
diis_reset_conv=
diis_method_threshold=
diis_type=
vdiis_cdiis_switch=
vdiis_vshift_switch=
vshift_cdiis_switch=
vshift=
mom=
mom_switch=
multiplicity=
conv=
incremental=
init_scf=
init_it=
save_molden=

[DFTGRID]
hfscale=
cam_flag=
cam_alpha=
cam_beta=
cam_mu=
rad_type=
rad_npts=
ang_npts=
partfun=
pruned=
grid_ao_pruned=
grid_ao_threshold=
grid_ao_sparsity_ratio=

[TDHF]
type=
maxit=
maxit_zv=
multiplicity=
conv=
nstate=
zvconv=
nvdav=
tlf=
hfscale=
cam_flag=
cam_alpha=
cam_beta=
cam_mu=
spc_coco=
spc_ovov=
spc_coov=
conf_threshold=

[PROPERTIES]
scf_prop=
td_prop=
grad=
nac=
soc=
export=
title=
back_door=

[OPTIMIZE]
lib=
optimizer=
step_size=
step_tol=
maxit=
mep_maxit=
rmsd_grad=
rmsd_step=
max_grad=
max_step=
istate=
jstate=
energy_shift=
energy_gap=
meci_search=
pen_sigma=
pen_alpha=
pen_incre=
gap_weight=
init_scf=

[DLFIND]
printl=
icoord=
opt=
ims=

[HESS]
type=
state=
dx=
nproc=
read=
restart=
temperature=
clean=

[NAC]
type=
dt=
dx=
bp=
nproc=
restart=
clean=
states=
alignreorder=

• [INPUT]: General Keywords of Calculations
• [GUESS]: Initial Guess Settings for Self-consistent Field Calculations
• [SCF]: Self-Consistent Field (SCF) Options Controlling RHF, ROHF and UHF
• [DFTGRID]: Grid-based DFT Options
• [TDHF]: Time-Dependent Hartree-Fock (TDHF) Options for THDF, TDDFT, SF-TDDFT and MRSF-TDDFT Theories
• [PROPERTIES]: Options for Property Calculations of Charges, Gradient, NAC
• [OPTIMIZE]: Various Optimization Options of Minimum Geometry, MECI, TS, etc.
• [DLFIND]: DLFIND Options
• [HESS]: Hessian Calculation Options
• [NAC]: Non-Adiabatic Coupling (NAC) Options

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