Input File System with PyOQP - Open-Quantum-Platform/openqp GitHub Wiki

The input file is composed of Groups of Keywords.

The Groups and corresponding Keywords
Group Keywords Description
INPUT charge, basis, functional, method, runtype, system, system2, d4 Options for overall computations
GUESS type, file, file2, save_mol, continue_geom Options for initial orbital guess
BASIS_SET library
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, pfon, pfon_start_temp, pfon_cooling_rate, pfon_nsmear, forced_attempt SCF options
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 DFT Grid Options
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 TDDFT, SF-TDDFT and MRSF-TDDFT Options
PROPERTIES scf_prop, td_prop, grad, nac, soc, export, title, back_door Various Property Calculation Options
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 Various Optimization Options
DLFIND printl, icoord, opt, ims DLFIND Specific Options
HESS type, state, dx, nproc, read, restart, temperature, clean Hessian Options
NAC type, dt, dx, bp, nproc, restart, clean, states, alignreorder Nonadiabatic Coupling Options

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