FcidumpData (Encodings)

FcidumpData Type

Namespace: Encodings
Assembly: Encodings.dll
Parent Module: Fcidump
Base Type: obj
All Interfaces: IEquatable<FcidumpData> , IStructuralEquatable , IComparable<FcidumpData> , IComparable , IStructuralComparable

Parsed FCIDUMP data containing molecular integrals and metadata.

Record Field	Description
`CoreEnergy` Full Usage: `CoreEnergy` Field type: `float`	Core energy: nuclear repulsion plus any frozen-core contributions. Field type: `float`
`H1e` Full Usage: `H1e` Field type: `float[,]`	One-electron integrals h[i,j] (0-based), symmetric: h[i,j] = h[j,i]. Field type: `float[,]`
`H2e` Full Usage: `H2e` Field type: `float[,,,]`	Two-electron integrals in chemist's notation (ij\|kl) (0-based), fully symmetrized with 8-fold permutation symmetry. Field type: `float[,,,]`
`ISym` Full Usage: `ISym` Field type: `int`	Target state symmetry (ISYM). Field type: `int`
`Ms2` Full Usage: `Ms2` Field type: `int`	Twice the spin projection, 2·Mₛ (MS2). Field type: `int`
`Nelec` Full Usage: `Nelec` Field type: `int`	Number of electrons (NELEC). Field type: `int`
`Norb` Full Usage: `Norb` Field type: `int`	Number of spatial orbitals (NORB). Field type: `int`
`OrbSym` Full Usage: `OrbSym` Field type: `int[]`	Orbital symmetry labels (ORBSYM), 0-based. Field type: `int[]`