gfn2-rs — NOTICE
================

gfn2-rs is licensed under GPL-3.0-or-later (see LICENSE). This file carries the
copyright and licence notices of the third-party material that is COMPILED INTO
the released binaries (the `_native` Python extension module in the PyPI wheel,
and the `gfn2_rs`, `nn_train` and `nn_eval` executables). That material keeps
its own licence and is not relicensed under gfn2-rs's GPL grant. Full licence
texts are in LICENSES/ (also shipped in the wheel under dist-info/licenses/),
the provenance discussion is in THIRD_PARTY_NOTICES.md, and the notices of the
statically linked Rust crates are in THIRD_PARTY_LICENSES_RUST.md. All three
documents are also embedded in the binaries: run `gfn2_rs --licenses`.

Each "Upstream notice (verbatim)" block below reproduces the licence header of
the upstream source file the data was taken from, unchanged.

----------------------------------------------------------------------------
1. GFN2-xTB parameter file  (data/param_gfn2-xtb.txt, embedded via include_str!)
----------------------------------------------------------------------------
Upstream: xtb, https://github.com/grimme-lab/xtb, tag `bleed`,
commit 2b5cd4829290775e575807daee21560f851ff7e1, file param_gfn2-xtb.txt
(copied verbatim; the parameter file itself carries no licence header).
Licence: LGPL-3.0-or-later (xtb is dual-licensed LGPL-3.0-or-later /
GPL-3.0-or-later). Text: LICENSES/LGPL-3.0-or-later.txt and
LICENSES/GPL-3.0-or-later.txt.
Method: C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 15, 1652
(2019), DOI 10.1021/acs.jctc.8b01176.

Upstream notice (verbatim, from src/xtb/gfn2.f90 at the same commit):

    ! This file is part of xtb.
    !
    ! Copyright (C) 2019-2020 Sebastian Ehlert
    !
    ! xtb is free software: you can redistribute it and/or modify it under
    ! the terms of the GNU Lesser General Public License as published by
    ! the Free Software Foundation, either version 3 of the License, or
    ! (at your option) any later version.
    !
    ! xtb is distributed in the hope that it will be useful,
    ! but WITHOUT ANY WARRANTY; without even the implied warranty of
    ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    ! GNU Lesser General Public License for more details.
    !
    ! You should have received a copy of the GNU Lesser General Public License
    ! along with xtb.  If not, see <https://www.gnu.org/licenses/>.

----------------------------------------------------------------------------
2. spGFN2-xTB spin constants  (data/param_spin_gfn2.txt, embedded via include_str!)
----------------------------------------------------------------------------
Upstream: tblite, https://github.com/tblite/tblite,
commit 66175172f1e80b899fd67f79128ee27b2be8dafa, file src/tblite/data/spin.f90
(values transcribed digit for digit, factor 1.0).
Licence: LGPL-3.0-or-later. Text: LICENSES/LGPL-3.0-or-later.txt.
Method: H. Neugebauer, B. Bädorf, S. Ehlert, A. Hansen, S. Grimme,
J. Comput. Chem. 44, 2120 (2023), DOI 10.1002/jcc.27185.

Upstream notice (verbatim):

    ! This file is part of tblite.
    ! SPDX-Identifier: LGPL-3.0-or-later
    !
    ! tblite is free software: you can redistribute it and/or modify it under
    ! the terms of the GNU Lesser General Public License as published by
    ! the Free Software Foundation, either version 3 of the License, or
    ! (at your option) any later version.
    !
    ! tblite is distributed in the hope that it will be useful,
    ! but WITHOUT ANY WARRANTY; without even the implied warranty of
    ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    ! GNU Lesser General Public License for more details.
    !
    ! You should have received a copy of the GNU Lesser General Public License
    ! along with tblite.  If not, see <https://www.gnu.org/licenses/>.

----------------------------------------------------------------------------
3. DFT-D4 reference tables  (src/d4_reference.rs, compiled in)
----------------------------------------------------------------------------
Upstream: dftd4, https://github.com/dftd4/dftd4 (reference-state data and
interpolation formulas translated from src/dftd4/reference.f90 and the
reference data modules).
Licence: LGPL-3.0-or-later. Text: LICENSES/LGPL-3.0-or-later.txt.
Method: E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth, S. Grimme, J. Chem. Phys. 150, 154122 (2019),
DOI 10.1063/1.5090222.

Upstream notice (verbatim):

    ! This file is part of dftd4.
    ! SPDX-Identifier: LGPL-3.0-or-later
    !
    ! dftd4 is free software: you can redistribute it and/or modify it under
    ! the terms of the GNU Lesser General Public License as published by
    ! the Free Software Foundation, either version 3 of the License, or
    ! (at your option) any later version.
    !
    ! dftd4 is distributed in the hope that it will be useful,
    ! but WITHOUT ANY WARRANTY; without even the implied warranty of
    ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    ! GNU Lesser General Public License for more details.
    !
    ! You should have received a copy of the GNU Lesser General Public License
    ! along with dftd4.  If not, see <https://www.gnu.org/licenses/>.

----------------------------------------------------------------------------
4. EEQ-BC charge-model parameters  (src/eeqbc_params.rs, src/eeqbc.rs, compiled in)
----------------------------------------------------------------------------
Upstream: multicharge, https://github.com/grimme-lab/multicharge,
commit 6a5d63f9e9e29dcf13cc47cc27f33bf9015681bf (tag v0.5.0), files
src/multicharge/param/eeqbc2025.f90 (parameter values), model/eeqbc.f90,
model/type.f90, param.f90 (algorithm).
Licence: Apache-2.0. Text: LICENSES/Apache-2.0.txt. The upstream repository
contains no NOTICE file and its source headers carry no copyright line; the
header below is the complete upstream attribution notice.
Method: T. Froitzheim, M. Müller, A. Hansen, S. Grimme, J. Chem. Phys. 162,
214109 (2025), DOI 10.1063/5.0268978.

Upstream notice (verbatim):

    ! This file is part of multicharge.
    ! SPDX-Identifier: Apache-2.0
    !
    ! Licensed under the Apache License, Version 2.0 (the "License");
    ! you may not use this file except in compliance with the License.
    ! You may obtain a copy of the License at
    !
    !     http://www.apache.org/licenses/LICENSE-2.0
    !
    ! Unless required by applicable law or agreed to in writing, software
    ! distributed under the License is distributed on an "AS IS" BASIS,
    ! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
    ! See the License for the specific language governing permissions and
    ! limitations under the License.

----------------------------------------------------------------------------
5. Element data for EEQ-BC  (src/eeqbc_mctc_data.rs, compiled in)
----------------------------------------------------------------------------
Upstream: mctc-lib, https://github.com/grimme-lab/mctc-lib,
commit aa89d4bf5c0076fbf169b59eeb9e30185db0e5a5 (tag v0.5.1), files
src/mctc/data/paulingen.f90, src/mctc/data/vdwrad.f90, and the coordination
number from src/mctc/ncoord/erf.f90, src/mctc/ncoord/erf/en.f90.
Licence: Apache-2.0. Text: LICENSES/Apache-2.0.txt. The upstream repository
contains no NOTICE file and its source headers carry no copyright line; the
header below is the complete upstream attribution notice.

Upstream notice (verbatim):

    ! This file is part of mctc-lib.
    !
    ! Licensed under the Apache License, Version 2.0 (the "License");
    ! you may not use this file except in compliance with the License.
    ! You may obtain a copy of the License at
    !
    !     http://www.apache.org/licenses/LICENSE-2.0
    !
    ! Unless required by applicable law or agreed to in writing, software
    ! distributed under the License is distributed on an "AS IS" BASIS,
    ! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
    ! See the License for the specific language governing permissions and
    ! limitations under the License.

----------------------------------------------------------------------------
6. STO-nG expansion coefficients  (src/sto.rs, compiled in)
----------------------------------------------------------------------------
R. F. Stewart, "Small Gaussian Expansions of Slater-Type Orbitals",
J. Chem. Phys. 52, 431-438 (1970). Published least-squares expansion
coefficients, reproduced as cited numerical facts; no licence attaches.

----------------------------------------------------------------------------
7. Statically linked Rust crates
----------------------------------------------------------------------------
See THIRD_PARTY_LICENSES_RUST.md (generated by
scripts/collect_rust_licenses.py from Cargo.lock and the crate sources). It
reproduces every LICENSE/COPYING/NOTICE file shipped by each crate, including
faer's COPYING.EIGEN.MPL2, COPYING.LAPACK.BSD and COPYING.SUITE_SPARSE.*.BSD
notices for its Eigen/LAPACK/SuiteSparse-derived kernels.

----------------------------------------------------------------------------
Not compiled into any binary
----------------------------------------------------------------------------
The NN-xTB training data (psi4 LGPL-3.0, BOTNet MIT,
ACCDB GPL-3.0, GMTKN55 CC-BY-4.0, MOR41 LGPL-3.0, NIST CCCBDB factual data)
is read from disk at run time by nn_train/nn_eval only, is never compiled in,
and since v0.6.1 is distributed in NO channel at all: it is excluded from the
crates.io and PyPI packages and from the source archive. Its provenance is
recorded in THIRD_PARTY_NOTICES.md § 4 and the licence texts are in LICENSES/,
so the record survives even though the data does not travel. The Ln-xTB
lanthanide parameters are likewise not distributed (THIRD_PARTY_NOTICES.md § 2).
