Oparse.m

A parser for ORCA calculation logs.

Syntax

    props=oparse(filename)

Description

The function extracts all potentially useful information from the ORCA log.

Examples of complete Gaussian input files that perform geometry optimisation followed by magnetic properties calculations may be downloaded here, here, and here. Some real-life Gaussian logs that may be used for practice with data import are given in examples/standard_systems directory.

Arguments

    filename - the name of the file to be parsed, a character string

    options  - a cell array of character strongs, the following:

               'g_nosymm'   - turns off g-tensor symmetrisation

               'hfc_nosymm' - turns off hyperfine tensor symmetrisation 

Returns

The following output fields are returned, if the corresponding information is present in the log file:

    props.std_geom         - standard geometry, natoms x 3 array, Angstrom

    props.natoms           - number of atoms, an integer

    props.hfc.full.matrix  - HFC tensors, natoms x 1 cell array of 3x3 matrices, Gauss

    props.g_tensor.matrix  - g-tensor, 3x3 matrix, Bohr magneton units

    props.efg              - electric field gradient tensors, a.u.^-3

    props.symbols          - atomic symbols, nspins x 1 cell array of character strings

    props.filename         - log file name, a character string

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. The parser is a bit old-school. If you are proficient with regular expressoins, we would really appreciate a hand.

See also

gparse.m, g2spinach.m

Revision 3284, authors: Ilya Kuprov