pcm 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 pcm section controls implicit-solvent settings. The current production
path is an energy-only reference-SCF PCM/ddX workflow for RHF/ROHF references.
Background¶
PCM replaces explicit solvent molecules with a dielectric continuum surrounding the solute cavity. In OpenQP, the production path uses ddX for domain-decomposition continuum models and currently couples that reaction field to the reference SCF energy. This page documents the implemented input contract; state-specific excited-state PCM, PCM gradients, and PCM optimizations are future workflow extensions. See References for PCM and domain-decomposition ddPCM literature.
Minimal Example¶
.oqp:
hf/6-31g* pcm(epsilon=78.3553)
geom="h2o.xyz"
Python:
from oqp.openqp import OpenQP
job = OpenQP("pcm_keywords")
job.molecule(geometry="water", charge=0, multiplicity=1)
job.theory.hf(basis="6-31g*")
job.workflow.pcm(epsilon=78.3553)
Canonical .oqp input:
rhf/6-31g* pcm
geom="molecule.xyz"
Keywords¶
enabled¶
Canonical input call: pcm(enabled=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | PCM runtime activation |
Enables the PCM reaction-field contribution. When true, the input checker
requires the current production scope: backend=ddx, mode=reference_scf,
runtype=energy, and RHF/ROHF.
backend¶
Canonical input call: pcm(backend=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | ddx |
| Values | ddx, pcmsolver |
| Used by | PCM backend selection |
Selects the PCM backend. Only ddx has an implemented runtime energy path in
the current production scope.
mode¶
Canonical input call: pcm(mode=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | reference_scf |
| Values | reference_scf, reference_scf_plus_post_state, post_state_correction |
| Used by | PCM coupling mode |
Selects the coupling mode. Only reference_scf is currently implemented.
model¶
Canonical input call: pcm(model=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | ddpcm |
| Values | ddcosmo, ddpcm, ddlpb, iefpcm, cpcm |
| Used by | continuum model |
Selects the continuum model. With backend=ddx, use ddcosmo, ddpcm, or
ddlpb.
solvent¶
Canonical input call: pcm(solvent=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | water |
| Used by | solvent label |
Solvent label for readability and future solvent-model support.
epsilon¶
Canonical input call: pcm(epsilon=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | float |
| Default | 78.3553 |
| Used by | dielectric constant |
Static dielectric constant. Must be numeric and greater than 1.
radii¶
Canonical input call: pcm(radii=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | uff |
| Used by | cavity radii model |
Selects the cavity radii model.