Examples

The OpenQP example inputs are the preferred source of runnable input decks. Use them as templates before writing a new input from scratch.

Folder	Contents
examples/HF	RHF, ROHF, and UHF Hartree-Fock energies and gradients.
examples/DFT	DFT energies, gradients, and optimization examples.
examples/SCF	SCF convergence controls such as DIIS variants, MOM, pFON, and SOSCF.
examples/TDHF	TDHF energy and gradient examples.
examples/TDDFT	TDDFT energy and gradient examples.
examples/SF-TDDFT	Spin-flip TDDFT examples.
examples/MRSF-TDDFT	MRSF-TDDFT energies, gradients, and optimization data.
examples/OPT	Native and geomeTRIC optimization, MECI, MECP, TCI, TS, IRC, NEB, and MEP.
examples/HESS	Analytic and numerical Hessian workflows.
examples/PCM	ddX reference-SCF PCM energy cases.
examples/SOC	MRSF-TDDFT SOC cases.
examples/NMR	NMR shielding examples.
examples/TRAH	TRAH SCF examples.
examples/ISPHER	Spherical-harmonic AO convention examples.
examples/ECP	Effective-core-potential examples.
examples/UMRSF-TDDFT	UMRSF-TDDFT energy examples.
examples/XAS	X-ray absorption examples.

Run a single example:

openqp examples/HF/H2O_RHF-HF_ENERGY.inp

Run the packaged example tests:

openqp --run_tests all

When adding a new manual page, link to an OpenQP repository example whenever possible instead of pasting a long input deck into prose.