CUDALibrarySamples/cuEST/THIRD_PARTY_NOTICES.txt at main · NVIDIA/CUDALibrarySamples · GitHub

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THIRD-PARTY NOTICES
===================

This package includes or depends on the following third-party software
and data.  Each component is governed by its own license terms,
reproduced below.


-----------------------------------------------------------------------
1. Basis Set Exchange (bundled data)
-----------------------------------------------------------------------

The Gaussian basis set files in data/basis_set/ were downloaded from
the Basis Set Exchange (https://www.basissetexchange.org), version 0.11,
with data taken from Turbomole 7.3.

Basis Set Exchange is developed by the Molecular Sciences Software
Institute (MolSSI) and is licensed under the BSD 3-Clause License:

  Copyright (c) 2019, The Molecular Sciences Software Institute
  All rights reserved.

  Redistribution and use in source and binary forms, with or without
  modification, are permitted provided that the following conditions
  are met:

  1. Redistributions of source code must retain the above copyright
     notice, this list of conditions and the following disclaimer.
  2. Redistributions in binary form must reproduce the above copyright
     notice, this list of conditions and the following disclaimer in
     the documentation and/or other materials provided with the
     distribution.
  3. Neither the name of the copyright holder nor the names of its
     contributors may be used to endorse or promote products derived
     from this software without specific prior written permission.

  THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
  "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
  LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
  FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
  COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
  INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
  BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
  LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
  CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
  LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
  ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
  POSSIBILITY OF SUCH DAMAGE.

Please cite the following publications when using data from the Basis
Set Exchange:

  [1] D. Feller, J. Comput. Chem. 17, 1571 (1996).
      https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
  [2] K. L. Schuchardt et al., J. Chem. Inf. Model. 47, 1045 (2007).
      https://doi.org/10.1021/ci600510j
  [3] B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibson, T. L. Windus,
      J. Chem. Inf. Model. 59, 4814 (2019).
      https://doi.org/10.1021/acs.jcim.9b00725

The individual basis sets used by these examples, and their primary
literature references, are:

def2-SVP  (data/basis_set/def2-svp.gbs)
def2-SVP-ECP  (data/basis_set/def2-svp-ecp.gbs)

  F. Weigend and R. Ahlrichs,
  Phys. Chem. Chem. Phys. 7, 3297 (2005).
  https://doi.org/10.1039/B508541A

  D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß,
  Theor. Chim. Acta 77, 123 (1990).  [ECPs for 4th/5th row elements]
  https://doi.org/10.1007/BF01114537

  B. Metz, H. Stoll, M. Dolg,
  J. Chem. Phys. 113, 2563 (2000).  [Small-core ECPs, including I]
  https://doi.org/10.1063/1.1305880

def2-universal-JKFIT  (data/basis_set/def2-universal-jkfit.gbs)

  F. Weigend,
  J. Comput. Chem. 29, 167 (2008).
  https://doi.org/10.1002/jcc.20702


-----------------------------------------------------------------------
2. NumPy
-----------------------------------------------------------------------

The Python API examples depend on NumPy (https://numpy.org).

Copyright (c) 2005-2024, NumPy Developers.
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are
met:

  * Redistributions of source code must retain the above copyright
    notice, this list of conditions and the following disclaimer.
  * Redistributions in binary form must reproduce the above copyright
    notice, this list of conditions and the following disclaimer in
    the documentation and/or other materials provided with the
    distribution.
  * Neither the name of the NumPy Developers nor the names of any
    contributors may be used to endorse or promote products derived
    from this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.