Showing 1–20 of 38 results
/ Date/ Name
Nov 23, 2025Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU AccelerationDec 1, 2014Libcint: An efficient general integral library for Gaussian basis functionsOct 26, 2016A general second order complete active space self-consistent-field solver for large-scale systemsFeb 22, 2023Various integral estimations and screening schemes for extended systems in PySCFJun 22, 2023Efficient Hartree-Fock Exchange Algorithm with Coulomb Range Separation and Long-Range Density FittingJun 7, 2025Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python ToolsDec 14, 2020Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock TheoryJan 27, 2017The Python-based Simulations of Chemistry Framework (PySCF)Jul 22, 2017Gaussian and plane-wave mixed density fitting for periodic systemsDec 8, 2016Quantum embedding theoriesOct 26, 2016Co-iterative augmented Hessian method for orbital optimizationOct 24, 2018Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunctionsOct 29, 2019Deep Learning for Optoelectronic Properties of Organic SemiconductorsFeb 4, 2022Relativistic Self-Consistent $GW$: Exact Two-Component Formalism with One-Electron Approximation for SolidsDec 26, 2015N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomerSep 24, 2019Accurate many-body electronic structure near the basis set limit: application to the chromium dimerFeb 20, 2024Quantum computation of conical intersections on a programmable superconducting quantum processorJan 17, 2017Gaussian-based coupled-cluster theory for the ground state and band structure of solidsJan 26, 2017Automated construction of molecular active spaces from atomic valence orbitalsJul 13, 2025Designing quantum chemistry algorithms with just-in-time compilation