CVXPY 1.4 - Copyright © 2023 The CVXPY Team.

https://www.cvxpy.org

Apache License, Version 2.0

QCT may distribute GCC runtime libraries used by compiled QCT binaries, Maple calls to external binaries, and bundled Python packages.

Platform-specific files may include Windows DLLs such as libgcc_s_seh-1.dll, libgfortran-5.dll, libgomp-1.dll, and libquadmath-0.dll, as well as corresponding Linux .so or macOS .dylib runtime libraries.

License: GNU General Public License version 3 with the GCC Runtime Library Exception, and/or applicable GNU runtime-library license terms for specific libraries.

GCC Runtime Library Exception

https://gcc.gnu.org

h5py 3.10.0 in the current Python environment; h5py 2.8.0 in the legacy native Windows Python 2.7 environment.

Copyright © 2008–2023 Andrew Collette and contributors.

BSD License (3-Clause)

https://www.h5py.org

HDF5 1.10.2 is included in the legacy native Windows Python 2.7 environment and may also be included with h5py or related binary packages.

Copyright © The HDF Group.

HDF5 License

https://www.hdfgroup.org/solutions/hdf5/

LLVM - Copyright © 2003–2023 University of Illinois at Urbana-Champaign.

Clang - Copyright © 2007–2023 University of Illinois at Urbana-Champaign.

LLVM and Clang runtime libraries are distributed under the Apache License, Version 2.0, with LLVM Exceptions.

https://llvm.org

https://clang.llvm.org

NumPy 1.26.1 in the current Python environment; NumPy 1.15.2 in the legacy native Windows Python 2.7 environment.

Copyright © 2005–2023 NumPy Developers.

BSD License (3-Clause)

https://numpy.org

QCT may distribute OpenBLAS runtime libraries for BLAS and LAPACK functionality used by compiled QCT binaries, and bundled Python packages.

Platform-specific files may include libopenblas.dll on Windows and corresponding OpenBLAS shared-library variants in Python environments, such as libopenblas-r0-f650aae0.3.3.so.

BSD License (3-Clause)

https://github.com/OpenMathLib/OpenBLAS

opt_einsum 3.3.0

MIT License

https://github.com/dgasmith/opt_einsum

packaging 23.2

License: Apache License, Version 2.0 OR BSD License (2-Clause)

https://github.com/pypa/packaging

pip 22.3.1 in the current Python environment; pip 10.0.1 in the legacy native Windows Python 2.7 environment.

Copyright © The pip Developers.

MIT License

https://pypi.org/project/pip/

Python 3.11.6 may be included in the current QCT Python environment. Python 2.7.15 is included in the legacy native Windows Python environment.

Copyright © Python Software Foundation and others.

License: Python Software Foundation License and associated historical Python license stack.

https://www.python.org/

Python License

The bundled Python distributions include the Python standard library, command-line tools, and utility scripts. These files are covered by the Python license materials included with the distribution.

QCT includes or may distribute PySCF.

Current environment: PySCF 2.5 - Copyright © 2014–2024 The PySCF Developers.

Legacy native Windows environment: PySCF 1.5.3 - Copyright © 2014–2018 The PySCF Developers.

https://pyscf.org

https://github.com/pyscf/pyscf

https://github.com/pyscf/pyscf/tree/v1.5.3

Apache License, Version 2.0

The PySCF LICENSE and NOTICE files are included with this distribution or reproduced in QCT's third-party notices.

Libcint is used by or Gaussian integral evaluation.

Current environment: Libcint 6.1.1.

Legacy native Windows environment: Libcint 3.0.13.

Copyright © 2012– Qiming Sun.

https://github.com/sunqm/libcint

https://github.com/sunqm/libcint/tree/v3.0.13

License: Apache License, Version 2.0 for current Libcint releases and BSD-style license terms for legacy Libcint releases, as indicated in the corresponding source distributions.

The Libcint copyright notices, redistribution conditions, and disclaimers are included with this distribution or reproduced in QCT's third-party notices.

Libxc is used for exchange-correlation functional evaluation in density-functional theory calculations.

Current environment: Libxc 6.1.0, Mozilla Public License, Version 2.0.

https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz

Legacy native Windows environment: Libxc 3.0.1, GNU Lesser General Public License, version 3 or later.

https://gitlab.com/libxc/libxc

https://libxc.gitlab.io/download/previous/

QCT does not modify Libxc. The corresponding Libxc source code is available from the Libxc project repository and release archives listed above. If the corresponding source is not available from those locations, RDMChem will provide information identifying the corresponding Libxc source release used in the QCT distribution upon request.

XCFun may be used for exchange-correlation functional evaluation in density-functional theory calculations.

Current environment: XCFun Git commit a89b783, Mozilla Public License, Version 2.0.

https://github.com/dftlibs/xcfun/tree/a89b783

Legacy native Windows environment: XCFun Git commit 355f42497a9cd17d16ae91da1f1aaaf93756ae8b, GNU Lesser General Public License, version 3, with XCFun's special linking exception.

https://github.com/dftlibs/xcfun/tree/355f42497a9cd17d16ae91da1f1aaaf93756ae8b

https://github.com/dftlibs/xcfun

QCT does not independently modify XCFun. If the bundled PySCF build applies patches to XCFun, the corresponding build materials are available from the PySCF source distribution and/or the QCT distribution materials.

SciPy 1.11.3 in the current Python environment; SciPy 1.1.0 in the legacy native Windows Python 2.7 environment.

Copyright © 2003–2023 SciPy Developers.

BSD License (3-Clause)

https://scipy.org

SCS: Splitting Conic Solver, version 3.2.4

Copyright © 2023 B. O'Donoghue, E. Chu, N. Parikh, and S. Boyd.

MIT License

https://github.com/cvxgrp/scs

setuptools 68.2.2 in the current Python environment; setuptools 40.4.3 in the legacy native Windows Python 2.7 environment.

Copyright © Jason R. Coombs and contributors.

MIT License

https://pypi.python.org/pypi/setuptools

SPRAL: Sparse Parallel Robust Algorithms Library, version v2024-01-18

Copyright © 2014–2023 The Science and Technology Facilities Council (STFC).

BSD License (3-Clause)

https://www.numerical.rl.ac.uk/spral/

wheel 0.41.3 in the current Python environment; wheel 0.32.1 in the legacy native Windows Python 2.7 environment.

Copyright © 2012–2023 Daniel Holth <dholth@fastmail.fm> and contributors.

MIT License

https://pypi.python.org/pypi/wheel

QCT may distribute MinGW-w64 runtime components used by Windows binaries, including libwinpthread-1.dll.

Copyright © the mingw-w64 developers.

License: MIT and BSD-style license terms, according to the MinGW-w64/MSYS2 package metadata.

https://www.mingw-w64.org/

zlib 1.3 in the current QCT distribution; zlib 1.2.11 in the legacy native Windows Python 2.7 environment.

Copyright © 1995–2023 Jean-loup Gailly and Mark Adler.

zlib License

https://zlib.net/

Some QCT installations include a legacy native Windows Python 2.7 environment for compatibility on systems without Windows Subsystem for Linux (WSL). This environment was assembled in 2018 from conda packages and includes Python 2.7.15,
numerical libraries, runtime libraries, and supporting Python packages. It is a static legacy environment distributed with QCT;
QCT does not access, update, or install packages for this environment from current Anaconda repositories. These components
remain subject to their own license terms.

The legacy native Windows Python environment includes the following packages, as recorded in the bundled conda package metadata:

BLAS selector package: Version 1.0; variant MKL; source package blas-1.0-mkl; license: see bundled package metadata.

certifi: Version 2018.8.24; license: ISC License.

h5py: Version 2.8.0; license: BSD License (3-Clause).

HDF5: Version 1.10.2; license: HDF5 License.

Intel compiler runtime libraries / icc_rt: Version 2017.0.4; license: Intel proprietary license terms.

Intel OpenMP Runtime: Version 2019.0; license: Intel proprietary license terms.

linecache2: Version 1.0.0; license: Python Software Foundation License 1.0.

Intel Math Kernel Library / MKL: Version 2019.0; license: Intel proprietary license terms.

mkl_fft: Version 1.0.6; license: BSD License (3-Clause).

NumPy: Version 1.15.2; license: BSD License (3-Clause).

NumPy Base: Version 1.15.2; license: see NumPy license and bundled package metadata.

pip: Version 10.0.1; license: MIT License.

Python: Version 2.7.15; license: Python Software Foundation License and associated historical Python license stack.

SciPy: Version 1.1.0; license: BSD License (3-Clause).

setuptools: Version 40.4.3; license: MIT License.

six: Version 1.11.0; license: MIT License.

traceback2: Version 1.4.0; license: Python Software Foundation License 2.0.

unittest2: Version 1.1.0; license: BSD License.

Microsoft Visual C++ runtime selector / vc: Version 9; license: Modified BSD License (3-Clause).

Microsoft Visual Studio 2008 Runtime: Version 9.00.30729.1; license: see bundled package metadata and applicable Microsoft runtime terms.

wheel: Version 0.32.1; license: MIT License.

wincertstore: Version 0.2; license: Python Software Foundation License 2.0.

zlib: Version 1.2.11; license: zlib License.

The conda package metadata, package-specific license files, copyright notices, copying files, and other notice files included with this legacy environment are retained with the QCT distribution. Each third-party package remains subject to its own license terms.

Some Python packages distributed with QCT include package-specific binary libraries in directories such as numpy.libs, scipy.libs, and h5py.libs directories.

These libraries may include OpenBLAS, GCC runtime libraries, and other package-specific runtime libraries. The package metadata, license files, copyright notices, and other notice files included with these packages are retained with the QCT distribution.

Q. Sun et al., Recent developments in the PySCF program package, J. Chem. Phys. 153, 024109 (2020).

Q. Sun et al., PySCF: the Python-based simulations of chemistry framework, WIREs Comput. Mol. Sci. 8, e1340 (2018).

Q. Sun, Libcint: An efficient general integral library for Gaussian basis functions, J. Comput. Chem. 36, 1664–1671 (2015).

For DFT calculations using Libxc exchange-correlation functionals, users should cite: S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, Recent developments in Libxc—A comprehensive library of functionals for density functional theory, SoftwareX 7, 1–5 (2018).

Users should also cite the original literature references for the specific exchange-correlation functional used in a calculation. For Libxc functionals, the functional/reference list is available at:

https://libxc.gitlab.io/functionals/

Because available functionals and references are version-dependent, users should consult the documentation for the Libxc version used in their calculation.

If XCFun functionals are used, users should cite: U. Ekström, L. Visscher, R. Bast, A. J. Thorvaldsen, and K. Ruud, Arbitrary-order density functional response theory from automatic differentiation, J. Chem. Theory Comput. 6, 1971–1980 (2010).

Users should cite the original literature references for basis sets used in a calculation. If basis-set data are obtained from the Basis Set Exchange, users are encouraged to cite: B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibson, and T. L. Windus, A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community, J. Chem. Inf. Model. 59, 4814–4820 (2019).