HORTON

公開度：3 ★★★
ドキュメント充実度：3 ★★★

An open-source application for quantum chemical calculation. This application can perform quantum chemical calculation based on the Hartree-Fock method and the density functional method. The code is developed on the emphasis of readability and flexibility, and can be called from Python scripts. Quantum chemical calculation based on two-electron wave functions (geminals) is also possible.

基本情報
Last Update:2021/03/06

公式サイト

https://theochem.github.io/horton/index.html

ライセンス

GNU General Public License

利用環境	For ver. 2.0.0: GCC, G++ and GFortran >= 4.9: http://gcc.gnu.org (In principle the Intel compilers or any other combination of C++11 and Fortran compiler should work. The GNU compilers are used for development and testing.) Python >= 2.7, < 3.0: http://www.python.org/ (Also install development files.) Nosetests >= 1.1.2: http://readthedocs.org/docs/nose/en/latest/ Atlas >= 3.10.1: http://math-atlas.sourceforge.net/ (Also install development files. You should be able to use any other BLAS implementation as well.) NumPy >= 1.9.1: http://www.numpy.org/ SciPy >= 0.11.0: http://www.scipy.org/ Cython >= 0.17.1: http://www.cython.org/ H5Py >= 2.2.1: http://www.h5py.org/ Sympy >= 0.7.1: http://code.google.com/p/sympy/ Matplotlib >= 1.0: http://matplotlib.org/ LibXC == 2.2.2: http://www.tddft.org/programs/octopus/wiki/index.php/Libxc (Also install development files.) LibInt == 2.0.3: http://sourceforge.net/p/libint/home (Also install development files.) Curl >= 7.0: http://curl.haxx.se/ PIP >= 7.0: https://pip.pypa.io/ (Not required in some scenarios but never bad to have.)
開発者	Toon Verstraelen, Pawel Tecmer, Farnaz Heidar-Zadeh, Katharina Boguslawski, Matthew Chan, Yilin Zhao, Taewon D. Kim, Steven Vandenbrande, Derrick Yang, Cristina E. González-Espinoza, Stijn Fias, Peter A. Limacher, Diego Berrocal, Ali Malek, Paul W. Ayers
関連アプリ	mVMC
関連キーワード	Density functional method

基本情報 Last Update:2021/03/06

公式サイト

ライセンス

基本情報
Last Update:2021/03/06