ajz34 / Py_xDHLinks
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
☆63Updated last year
Alternatives and similar repositories for Py_xDH
Users that are interested in Py_xDH are comparing it to the libraries listed below
Sorting:
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- ☆85Updated last month
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- ☆32Updated 9 months ago
- ☆37Updated 2 years ago
- ☆52Updated this week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆96Updated 5 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆80Updated 2 weeks ago
- ☆26Updated 3 years ago
- ☆59Updated 7 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 9 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- MRH's research code☆25Updated last week
- ab-initio nonadiabatic molecular dynamics program☆107Updated last year
- ☆26Updated 2 years ago
- Open-source stochastic GW software☆13Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 2 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 5 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 5 months ago
- ☆98Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- ☆20Updated 5 months ago
- Hartree-Fock code written in full C++ standard☆28Updated last year
- ☆23Updated 2 weeks ago