EACcodes / PROFESSLinks
PRinceton Orbital-Free Electronic Structure Software
☆30Updated 5 years ago
Alternatives and similar repositories for PROFESS
Users that are interested in PROFESS are comparing it to the libraries listed below
Sorting:
- Many-body dispersion library☆56Updated 11 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆37Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- ☆38Updated 6 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆31Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- plane wave basis set density functional thoery code☆19Updated 3 months ago
- WEST code☆24Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆37Updated 4 months ago
- ☆21Updated 6 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated 2 weeks ago
- C++ and Python library for Polarizable Embedding☆22Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- Open Orbital Optimizer☆27Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- ☆30Updated 5 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- Python-based plane wave density functional theory code for educational purposes☆31Updated 6 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- ☆33Updated 11 months ago
- A set of useful tools for Quantum ESPRESSO☆33Updated 3 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year