MRSF-EKT¶
Source access and public downloads
Repository paths identify files in the licensed engine source; they are not public downloads. For freely downloadable .oqp inputs and results, see Worked Examples.
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.oqpexamples/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.