ifilot / dftcxxLinks
C++ based DFT program for educational purposes
☆63Updated last year
Alternatives and similar repositories for dftcxx
Users that are interested in dftcxx are comparing it to the libraries listed below
Sorting:
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Updated last month
- Hartree-Fock C++ code☆34Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Updated last month
- ASE density-functional tight-binding calculator☆68Updated last year
- ☆48Updated this week
- JDFTx: software for joint density functional theory☆100Updated 3 weeks ago
- 1D density functional theory code in Python☆140Updated 2 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Updated 11 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Updated last month
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 months ago
- ☆39Updated 6 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated this week
- ☆24Updated this week
- A minimalistic atomic Density Functional Theory (DFT) code☆145Updated 2 weeks ago
- ☆53Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- QE-GIPAW for Quantum-Espresso (official repository)☆39Updated 2 weeks ago
- ☆60Updated 7 months ago
- ☆30Updated 5 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- Repository for all summer program related programs☆47Updated 5 months ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆19Updated this week
- Simulation Package for Ab-initio Real-space Calculations☆94Updated 2 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago