ajz34 / Py_xDHLinks
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
☆65Updated 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:
- ☆90Updated 2 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆96Updated 5 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆83Updated 3 weeks ago
- ☆37Updated 2 years ago
- ☆26Updated 2 years ago
- ☆60Updated 8 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 4 months ago
- ☆32Updated 10 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 10 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- ☆20Updated 6 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- ☆52Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- ☆101Updated 2 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆51Updated last week
- Hartree-Fock code written in full C++ standard☆28Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last month
- ab-initio nonadiabatic molecular dynamics program☆109Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- 1D density functional theory code in Python☆135Updated 2 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- ☆44Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 6 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆60Updated 4 months ago
- ☆89Updated 8 months ago