EACcodes / PROFESSLinks
PRinceton Orbital-Free Electronic Structure Software
☆29Updated 4 years ago
Alternatives and similar repositories for PROFESS
Users that are interested in PROFESS are comparing it to the libraries listed below
Sorting:
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- WEST code☆21Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆28Updated 2 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Hartree-Fock Python☆18Updated 2 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Many-body dispersion library☆54Updated 8 months ago
- ☆21Updated 5 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated 2 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 8 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- ☆12Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- ☆10Updated 3 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 6 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated 2 years ago
- Tools to interface ChIMES with various external codes.☆22Updated this week
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆32Updated 2 months ago
- An example to implement PBC SCF☆14Updated 6 years ago
- I can't believe it's NonAbelian!☆20Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- ☆29Updated 4 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 3 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 months ago