Original Input File System

The input file of OQP utilizes the Python ini-style config. (https://docs.python.org/3/library/configparser.html) Input is divided into several groups:

• [input] Group: Description of the molecular system and Quantum Chemical method

KEYWORD	Description
system	Atomic Numbers and XYZ coordinate
charge	Charge of the system (default: 0)
multiplicity	Spin multiplicity for SCF (default=1)
basis	Basis Sets. Any basis sets in basis_sets sub-folder can be used.
method	Quantum theory (default=HF) Available methods are HF and TDHF
functional	The exchange-correlation (XC) functional for DFT. Virtually most of XC functionals of libXC can be used.
runtype	energy (default) or gradient

• [guess] Group: Initial guess

KEYWORD	Description
guess	huckel (default) or hcore
file	The path and file name of converged MO

• [scf] Group: Options of Self-Consistent Field methods of HF and DFT

KEYWORD	Description
type	rhf, rohf and uhf
maxit	Maximum iteration of SCF (default: 30)
conv	Convergency Creteria of SCF (default: 1.0e-6)
incremental	Incremental Fock Build (default: true)
properties	Atomic charges (Mulliken, Lodin) and Moments (el_mom)
gradient	Calculating gradient (default: false)
save_molden	Saving molden file (default: true)

• [tdhf] Group: Options of linear response theories such as TDDFT, SF-TDDFT and MRSF-TDDFT

KEYWORD	Description
type	rpa (TDDFT, default), tda (Tamm Dancoff Approximation to TDDFT), sf (SF-TDDFT), mrsf (MRSF-TDDFT)
nstate	Number of response states (default: 1)
target	Target state for Property Calculation (default:1)
maxit	Maximum iteration of Davidson Iteration (default: 50)
multiplicity	Target Spin States
conv	Convergency Creteria of Davidson Iteration (default: 1.0e-6)
zvconv	Convergency Creteria of Z Vector Step (default: 1.0e-06)
nvdav	Maximum iteration of Z Vector Step (default: 50)
properties	Atomic charges (Mulliken, Lodin) and Moments (el_mom) of Target State
gradient	Calculating gradient (default: false)

• [dftgrid] Group: Options of Numerical Grids

KEYWORD	Description	value
rad_type	Type of radial grid	mhl (default), log3, ta, becke
rad_npts	Number of radial grid points	96 (default)
ang_npts	Number of angluar grid points	302 (default)
partfun	Type of Partition Function	ssf (default), becke, erf, sstep2, sstep3, step5, sstep5
prund	Pruning grid points	ao (default), SG1

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