ifilot / pyqint
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
☆25Updated last month
Related projects ⓘ
Alternatives and complementary repositories for pyqint
- Tight Binding Machine Learning Toolkit☆35Updated this week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆21Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- The main repository of Open Quantum Platform (OpenQP)☆22Updated this week
- Tracking citations of atomistic simulation engines☆19Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- A Computational Chemistry DataBase☆35Updated 3 years ago
- ☆26Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- ☆39Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- ☆35Updated 5 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Set of scripts to automate the calculation of crystal lattice energies.☆12Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆40Updated last month
- ☆24Updated 2 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated this week