MRSF-EKT¶
MRSF-EKT computes ionization-potential and electron-affinity channels from an MRSF-TDDFT reference.
Input style:
[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
Python style:
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()
Runnable inputs:
examples/other/h2o_rohf_mrsf_ekt_ip_6-31g_bhhlyp.inpexamples/other/h2o_rohf_mrsf_ekt_ea_6-31g_bhhlyp.inp
At least one of [ekt] ip or [ekt] ea must be true. Set both to true to run
both channels in one job.