As discussed in the main text, in the process of adding CML output to NWChem wedeveloped a draft of dictionary entries with descriptions and a proposed CMLCompChem format for describing molecular orbitals. These dictionary entries anddescriptions will be integrated in the CML CompChem dictionary to a reference to thesemantic meaning of the concepts in CML documents that include the specification ofmolecular orbitals. This dictionary is already used in a range of applications thatrequire this information internally (e.g., for unit validation) or to provide humanreadable descriptions of the terms (e.g. to provide help text in documentstransformed into HTML). By being included in the dictionary, the new terms will alsobecome available on the web.
Molecular Orbitals (dictRef: molecularOrbitals)
Definition: CML list container for all information related to one setof molecular orbitals.
Description: A set of wavefunctions describing all electrons in asystem of atoms.
Data Type: molecularOrbitals is of data type cml:list
Unit Type: molecularOrbitals has unit type unitType:none
Atomic Basis Descriptions (dictRef: atomicBasisDescriptions)
Definition: A cml array containing the descriptions of atomic basisfunctions.
Description: Atomic basis functions constructed from linearcombinations of Gaussian functions that describe atomic orbitals and form thebasis for the molecular orbital in the format < atom number:atom name, shell type>, and of the type xsd:string. Shell type refers to theangular momentum of the basis function (s, px, py, pz, dxx, dxy, dxz, dyy, dyz,dzz, etc. for cartesian basis functions and s, px, py, pz, d −2, d−1, d 0, d 1, d 2, etc. for spherical basis functions).
Data Type: atomicBasisDescriptions is of data type cml:array
Unit Type: atomicBasisDescriptions has unit type unitType:none
Molecular Orbital (dictRef: molecularOrbital)
Definition: A cml list container for one molecular orbital.
Description: Mathematical representation of the wavefunction of anelectron in a system of atoms described by a linear combination of atomic basisfunctions or atomic orbitals.
Data Type: molecularOrbital is of data type cml:list
Unit Type: molecularOrbital has unit type unitType:none
Orbital Energy (dictRef: orbitalEnergy)
Definition: Total energy of the molecular orbital.
Description: Energy of the electron described by the molecular orbitalin Hartrees.
Data Type: orbitalEnergy is of data type xsd:double
Unit Type: orbitalEnergy has unit type unitType:energy
Orbital Symmetry (dictRef: orbitalSymmetry)
Definition: Point group symmetry of the molecular orbital.
Description: Symmetry character of the molecular orbital within thepoint group symmetry of the molecule.
Data Type: orbitalSymmetry is of data type xsd:string
Unit Type: orbitalSymmetry has unit type unitType:none
Orbital Spin (dictRef: orbitalSpin)
Definition: Spin of the orbital.
Description: Spin symmetry of the molecular orbital as either“alpha” or “beta”.
Data Type: orbitalSpin is of data type xsd:string
Unit Type: orbitalSpin has unit type unitType:none
Orbital Occupancy (dictRef: orbitalOccupancy)
Definition: Occupancy of molecular orbital.
Description: Number of electrons occupying the molecular orbital. Thevalue will range from 0.0 to 2.0 electrons. When the orbital spin is defined aseither alpha or beta, the maximum occupation can be 1.0.
Data Type: orbitalOccupancy is of data type xsd:double
Unit Type: orbitalOccupancy has unit type unitType:none
Atomic Basis Function Composition of Molecular Orbital (dictRef: aoVector)
Definition: The cml array containing atomic basis functioncoefficients.
Description: A cml array of xsd:double containing the coefficients ofthe linear combination of atomic basis functions that describe the molecularorbital.
Data Type: aoVector is of data type cml:array
Unit Type: aoVector has unit type unitType:none