nickelandcopper / HartreeFockPythonProgramLinks
☆26Updated 3 years ago
Alternatives and similar repositories for HartreeFockPythonProgram
Users that are interested in HartreeFockPythonProgram are comparing it to the libraries listed below
Sorting:
- ☆62Updated 10 months ago
- ☆27Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 4 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆118Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆43Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- ☆32Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆89Updated 3 months ago
- Generating Deep Potential with Python☆69Updated 3 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆89Updated 3 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆43Updated 3 months ago
- Tutorials on CP2K calculations☆57Updated 3 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆109Updated 2 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated 3 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- add the influence of external field to REANN model☆25Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago