Keywords Overview¶
After the three positional records and the fragment specification, all remaining input is keyword-driven. Keywords are case-insensitive. Lines whose first non-blank character is # are comments. END terminates the input.
Categories¶
Basic Control¶
Control thresholds, truncation, and the core computation options.
| Keyword | Brief description |
|---|---|
AOMNORM [atom] |
Renormalize the AOM for the given atom |
PROBCUT real |
Omit probabilities below this threshold from output |
EPSDET real |
Skip determinant pairs |Ci·Cj| below this threshold |
EPSPROBA real |
Skip beta computation when max alpha probability is below this |
TOLAOM real |
Tolerance for AOM sum-rule check (default 0.01) |
NDETS n |
Use only the first n determinants |
RECUR |
Force binomial recurrence path (default for ngroup = 2) |
NOMEM |
Use disk instead of memory for intermediate probabilities |
RANDOM min max |
Set random bounds for the binedf.f linear system |
Wavefunction¶
Modify or trim the wavefunction before the EDF is computed.
| Keyword | Brief description |
|---|---|
EPSWFN real |
Drop determinants with |coeff| < epswfn |
EPSWFNLOC real |
Same but applied to the localized-MO expansion |
COREMO real |
Treat MOs with self-overlap > real as frozen core |
DELETE n1 n2 … |
Remove specific core MOs from the wavefunction |
SUPPRESS n1 n2 … |
Write a trimmed AOM+WFN pair and stop |
LOCORE |
Localize core MOs of a CASSCF wavefunction in place |
LOCSOME n1 n2 … |
Isopycnic-localize a subset of canonical MOs |
Localization¶
Perform an isopycnic (Cioslowski) localization of molecular orbitals.
| Keyword | Brief description |
|---|---|
FULLOC [ALLCENTER] |
Localize natural orbitals |
CANLOC [ALLCENTER] |
Localize canonical orbitals |
CHEMLOC |
Chemical localization variant |
AOMLOC |
AOM-based chemical localization |
DAFHLOC |
DAFH-based localization |
OPENLOC |
OQS 1-RDM diagonalization localization |
DODAFH … END |
Full control DAFH localization block |
OTHEROPEN … END |
OQS 1-RDM localization block |
DAFHSELECT n n1 n2 … |
Restrict DAFH search to specific atom tuples |
CRITICS real |
Threshold for partial localization detection |
COVX real |
Covalent radius scaling for bond detection |
DAMPS real |
Damping factor for CHEMLOC localization cycles |
MXCENT n [n1 n2 …] |
Max centers in progressive DAFH localization |
CRITOV [n critval] |
Overlap threshold for MO localization acceptance |
ROHFLOC |
Localize ROHF spin-orbitals separately and stop |
UHFLOC |
Localize UHF spin-orbitals separately and stop |
Analysis¶
Optional population analyses and structure searches.
| Keyword | Brief description |
|---|---|
PRSRS n1 n2 … |
Probability of a specific resonance structure |
MAXPOP m1 m2 … |
Max α/β electrons per group for PRSRS filter |
MINPOP m1 m2 … |
Min α/β electrons per group for PRSRS filter |
TWOCENDI [eps] |
Compute all two-center delocalization indices |
OQSEOS |
Open quantum system EOS analysis and stop |
OQSLEWIS |
Lewis structure search via OQS and stop |
FNO atom1 atom2 … |
Fragment Natural Orbitals and stop |
DIRPROB |
Brute-force probability computation (SDW only) |
DOENTROPY |
Compute mutual information entropy |
BONDING … ENDBONDING |
Fit EDF to a bond model |
Integration¶
Grid parameters for fuzzy AOM integration (used with mindefrho, netrho, becke).
| Keyword | Brief description |
|---|---|
LEBEDEV nang |
Angular Lebedev grid points (default 434) |
NRAD nrad |
Radial grid points (default 100) |
IRMESH irmesh |
Radial mapping scheme (default 1) |
KPOWER pow |
Becke iterative K parameter (default 3) |
RHOPOW rhopow |
Exponent for promolecular density weights |
Output Control¶
Suppress or expand output sections.
| Keyword | Brief description |
|---|---|
LARGE / VERBOSE / BIGOUTPUT |
Enable extended output |
NOORDER |
Do not sort spinless probabilities by decreasing value |
NOPROB |
Do not compute the EDF for the canonical wavefunction |
PROBLOC |
Compute EDF for the localized-MO wavefunction |
NOPROBX |
Suppress the approximate localized-MO EDF |
DOENTROPY |
Print mutual information entropy |