votca / xtpLinks
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
☆29Updated 4 years ago
Alternatives and similar repositories for xtp
Users that are interested in xtp are comparing it to the libraries listed below
Sorting:
- 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
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 3 weeks ago
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- Developer repository for the LATTE code☆46Updated 2 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- Many-body dispersion library☆57Updated 2 months ago
- Open Source Exascale Quantum Chemistry Software☆29Updated last month
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated 3 weeks ago
- MolSSI Integral Reference Project☆26Updated 4 years ago
- ERKALE -- HF/DFT from Hel☆52Updated last month
- MultiResolution Chemistry☆39Updated last week
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆41Updated 3 weeks ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 3 weeks ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆67Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- Numerical integration grid for molecules.☆50Updated 4 months ago
- Domain specific library for electronic structure calculations☆159Updated last week
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆18Updated 3 weeks ago
- TREX I/O library☆62Updated last week
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆83Updated 11 months ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- Python framework for generating and validating pseudo potentials☆50Updated 2 years ago
- Official mirror of Quantum ESPRESSO☆48Updated 7 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated 3 months ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 5 months ago
- The source of the votca-csg and xtp packages☆57Updated this week