oparse.m

A parser for ORCA text output logs, versions 2.6 to 6.1. Reads the geometry and every magnetic parameter that ORCA prints in the main output file.

Syntax

    props=oparse(file_name)

Parameters

   file_name - a character string with the file path

Outputs

  props.filename          - log file name
  props.orca_version      - ORCA version string
  props.symbols           - atomic symbols, 1 x natoms cell
  props.atomic_numbers    - atomic numbers, 1 x natoms
  props.std_geom          - atomic coordinates, natoms x 3, Angstrom
  props.natoms            - number of atoms
  props.charge            - total charge
  props.multiplicity      - spin multiplicity
  props.energy            - final single point energy, Hartree
  props.dip_moment        - electric dipole moment, a.u.
  props.mulliken_chg      - Mulliken atomic charges, natoms x 1
  props.mulliken_spin     - Mulliken spin populations, natoms x 1
  props.g_tensor.raw      - g-matrix as printed by ORCA
  props.g_tensor.matrix   - symmetrised g-matrix
  props.g_tensor.eigvals  - eigenvalues of the symmetrised g-matrix
  props.g_tensor.eigvecs  - eigenvectors of the symmetrised g-matrix
  props.zfs.matrix        - zero-field splitting tensor, cm^-1
  props.zfs.eigvals       - ZFS tensor eigenvalues, cm^-1
  props.zfs.eigvecs       - ZFS tensor eigenvectors
  props.hfc.full.matrix   - hyperfine tensors, Gauss, natoms cell
  props.hfc.full.eigvals  - hyperfine eigenvalues, Gauss, natoms cell
  props.hfc.full.eigvecs  - hyperfine eigenvectors, natoms cell
  props.hfc.iso           - isotropic hyperfine couplings, Gauss, NaN if not printed
  props.efg               - EFG tensors, a.u.^-3, natoms cell
  props.nqi               - quadrupolar tensors, Hz, natoms cell
  props.isotopes          - isotopes used by ORCA, natoms cell
  props.cst               - shielding tensors, ppm, natoms cell
  props.j_couplings       - isotropic J-couplings, Hz, natoms x natoms
  props.chi_temps         - susceptibility temperatures, K
  props.chi_tensors       - molar magnetic susceptibility tensors,
                            cm^3*K/mol, one cell per temperature

Only the fields that ORCA has actually printed are returned; the caller should test for their presence with isfield.

Examples

None at the moment.

Notes

1. Chemical shielding is not the same as chemical shift.
2. This function parses ORCA logs. Use g2spinach.m to convert that information into Spinach input structures.
3. ORCA prints magnetic parameters only for the nuclei that were requested in the input, and labels each of them with the zero based index of the atom in the Cartesian coordinate table. All per-atom outputs above are therefore indexed by the position of the atom in props.std_geom, and are left empty for atoms whose parameters were not printed.
4. When a log contains multiple geometries or multiple property sections, for example a geometry optimisation or a relaxed surface scan, the last one printed is returned.

See also

gparse.m, g2spinach.m, c2spinach.m, cyprinol.m, fatty_acid.m, gissmo2spinach.m, karplus_fit.m, killcross.m, killdiag.m, merge_inp.m, methyl_group.m, nuclacid.m, ocparse.m, parsexml.m, protein.m, read_bmrb.m, read_pdb_nuc.m, read_pdb_pro.m, v2spinach.m, weblab2nqi.m, x2spinach.m, Import,_export,_and_visualisation

Version 1.9, authors: Ilya Kuprov, Elizaveta Suturina