================================================================================
 runEDDB - THIRD-PARTY SOFTWARE NOTICES AND LICENSES
================================================================================

runEDDB is distributed as a precompiled binary. Its GFN2-xTB lane (used when
the input is a plain .xyz geometry) implements the GFN2-xTB tight-binding
method, the DFT-D4 dispersion correction, and the spin-polarized (spGFN2-xTB)
extension. Beyond using these published methods, PORTIONS OF runEDDB's source
are DERIVED FROM the corresponding open-source reference implementations by
S. Grimme and co-workers (in places ported / transcribed from their source,
e.g. parameter tables and selected routines). Those portions remain governed
by the upstream licenses below and are redistributed under them.

The full, verbatim license texts referenced here are included alongside this
file in the same directory:

    LGPL-3.0.txt    GNU Lesser General Public License, version 3
    GPL-3.0.txt     GNU General Public License, version 3
                    (referenced by the LGPL-3.0)
    Apache-2.0.txt  Apache License, version 2.0

--------------------------------------------------------------------------------
 1. dftd4 - DFT-D4 dispersion model
--------------------------------------------------------------------------------
    Project:    dftd4
    Homepage:   https://github.com/dftd4/dftd4
    Copyright:  (C) Sebastian Ehlert and the dftd4 authors (Grimme group)
    License:    GNU Lesser General Public License v3.0 or later
                (LGPL-3.0-or-later)  -> see LGPL-3.0.txt
                                         and GPL-3.0.txt

    Derived in runEDDB:
        src/runeddb_gd4_data.f90    (D4 reference data: per-element calibration
                                     points, pairwise weighting tables; several
                                     DATA tables transcribed from dftd4)
        src/runeddb_gd4_driver.f90  (D4 model: reference weighting, C6 assembly,
                                     two-body BJ damping, ATM three-body term;
                                     ported from dftd4/model and dftd4/damping)

    Reference: E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
    C. Bannwarth, S. Grimme, J. Chem. Phys. 150 (2019) 154122.
    DOI: 10.1063/1.5090222

--------------------------------------------------------------------------------
 2. tblite - light-weight tight-binding framework (GFN2-xTB, spin)
--------------------------------------------------------------------------------
    Project:    tblite
    Homepage:   https://github.com/tblite/tblite
    Copyright:  (C) Sebastian Ehlert and the tblite authors (Grimme group)
    License:    GNU Lesser General Public License v3.0 or later
                (LGPL-3.0-or-later)  -> see LGPL-3.0.txt
                                         and GPL-3.0.txt

    Derived in runEDDB:
        src/runeddb_xtb_data.f90    (spin-polarization constants, ported from
                                     tblite src/tblite/data/spin.f90)
        src/runeddb_xtb_driver.f90  (selected GFN2-xTB SCC routines and
                                     conventions that mirror the tblite
                                     single-point implementation)

    References:
      GFN2-xTB:   C. Bannwarth, S. Ehlert, S. Grimme,
                  J. Chem. Theory Comput. 15 (2019) 1652-1671.
                  DOI: 10.1021/acs.jctc.8b01176
      spGFN2-xTB: H. Neugebauer, B. Baedorf, S. Ehlert, A. Hansen, S. Grimme,
                  J. Comput. Chem. 44 (2023) 2120-2129.
                  DOI: 10.1002/jcc.27185

--------------------------------------------------------------------------------
 3. mctc-lib - modular computation tool chain library
--------------------------------------------------------------------------------
    Project:    mctc-lib
    Homepage:   https://github.com/grimme-lab/mctc-lib
    Copyright:  (C) the mctc-lib authors (Grimme group / RWTH Aachen)
    License:    Apache License, Version 2.0
                (Apache-2.0)  -> see Apache-2.0.txt

    Derived in runEDDB:
        src/runeddb_xtb_data.f90    (atomic radii table)
        src/runeddb_gd4_driver.f90  (erf-based D4 coordination number;
                                     ported from mctc-lib/ncoord/erf)

================================================================================
 LGPL-3.0 SOURCE-CODE OFFER
================================================================================

The runEDDB components listed above under sections 1 and 2 are derived from
LGPL-3.0-or-later software. In accordance with the LGPL, the corresponding
source code for those components is available on request, and recipients are
permitted to modify those portions and relink them with the rest of runEDDB.
To obtain that source, contact:

    runeddb@gmail.com   (Szczepanik Research Group, Jagiellonian University)

The remainder of runEDDB (the EDDB / NAO / BOP analysis pipeline, the
quantum-chemistry file parsers, and the output writers) is original work of
the runEDDB authors and is not covered by the licenses above.

================================================================================
 Note on the Apache-2.0 component
================================================================================

Where runEDDB reuses mctc-lib material (Apache-2.0), this NOTICE together with
the retained copyright statements and Apache-2.0.txt satisfies the
attribution requirements of that license. Modifications (e.g. translation of
data tables and routines into runEDDB's source) have been made.
================================================================================
