ekt controls in .oqp¶
.oqp control reference
Use canonical routes and controls in input files. Raw names
identify implementation storage. A control without an accepted canonical
spelling is not available in .oqp files.
The ekt section selects MRSF-EKT ionization-potential and electron-affinity
channels. Use it with input.runtype=ekt, input.method=tdhf, and
tdhf.type=mrsf.
Keywords¶
ip¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | boolean |
| Default | True |
| Used by | MRSF-EKT ionization-potential channel |
Runs the IP channel.
ea¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | MRSF-EKT electron-affinity channel |
Runs the EA channel.
At least one of ip or ea must be true:
mrsf(nstate=10)/bhhlyp/6-31g* ekt(ip=true,ea=false)
geom="molecule.xyz"