MRSF-EKT

MRSF-EKT computes ionization-potential and electron-affinity channels from an MRSF-TDDFT reference.

.oqp:

mrsf(nstate=10)/bhhlyp/6-31g ekt
geom="h2o.xyz"

Python:

from oqp.openqp import OpenQP

job = OpenQP("h2o_mrsf_ekt", silent=1)
job.molecule(geometry="water", charge=0)
job.theory.mrsf(functional="bhhlyp", basis="6-31g", nstate=10)
job.workflow.ekt(ip=True, ea=False)

mol = job.run()

Canonical .oqp input:

mrsf(nstate=10)/bhhlyp/6-31g ekt
geom="molecule.xyz"

Runnable .oqp inputs:

• examples/other/h2o_rohf_mrsf_ekt_ip_6-31g_bhhlyp.oqp
• examples/other/h2o_rohf_mrsf_ekt_ea_6-31g_bhhlyp.oqp

At least one of ekt.ip or ekt.ea must be true. Set both to true to run both channels in one job.

With guess.save_mol=True, the full JSON contains state-specific Dyson AO coefficients, labels, electron binding energies, and pole strengths. With scf.save_molden=True, OpenQP also writes a dedicated state-labeled Dyson Molden file after the EKT calculation. See Orbital and Vibrational Output.

Scientific references

Excited-state analysis and ionization; MRSF-TDDFT.