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HORTON, the ''Helpful Open-source Research TOol for N-fermion systems'', is an open-source modular quantum chemistry program written primarily in Python. It is composed of several quantum mechanical methods for electronic structure calculations and tools for post-processing wave functions and densities. == Capabilities == Electronic Structure Methods * Hartree-Fock and DFT methods: * * Restricted and unrestricted * * Various LDA, GGA and Hybrid GGA functionals * * Various SCF algorithms: ordinary SCF, optimal damping scf, CDIIS, SCF, EDIIS SCF, combination of CIIS and EDIIS * Geminals-based methods: AP1roG * Perturbation theory: MP2 from restricted HF, PTa of AP1roG, PTb of AP1roG * Custom Hamiltonians: * Molecular electronic Hamiltonians * Model Hamiltonians: 1D Hubbard model * User-provided Hamiltonians Post-processing * Atoms-In-Molecule analysis: Becke, Hirshfeld, Iterative Hirshfeld, Iterative Stockholder, Extended Hirshfeld * Electrostatic potential fitting of atomic charges * Orbital entanglement analysis * Orbital localization: Pipek-Mezey Compatibility with other quantum chemistry softwares * Supports geometry input and output: xyz, POSCAR, and cif * file formats * Supports cube input: Gaussian cube, VASP CHGCAR and LOCPOT formats * Supports cube output: Gaussian cube format * Supports wavefunction input: Gaussian fchk, molden, Molekel, and wfn formats * Supports wavefunction output: molden format * Supports Hamiltonian input: Molpro FCIDUMP and Gaussian log formats * Supports Hamiltonian output: Molpro FCIDUMP format 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「HORTON (software)」の詳細全文を読む スポンサード リンク
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