MRSF-EKT

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

.oqp:

mrsf(nstate=10)/bhhlyp/6-31g
ekt(ip=true,ea=false)
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()

Legacy .inp:

[input]
runtype=ekt
method=tdhf
functional=bhhlyp
basis=6-31g

[scf]
type=rohf
multiplicity=3

[tdhf]
type=mrsf
nstate=10

[ekt]
ip=True
ea=False

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

Each has a same-stem legacy .inp companion.

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.