UFParLab / aces4
Parallel Computational Chemistry Application
☆18Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for aces4
- ☆13Updated 3 months ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 3 months ago
- GMTKN test sets in python☆9Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 weeks ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 3 years ago
- Library for local orbital scaling correction (LOSC).☆15Updated 4 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆39Updated 6 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Reusable DFT Grids for the Masses☆13Updated 10 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆17Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- MPI parallelization for PySCF☆33Updated 3 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- Code generator for simint vectorized integrals☆28Updated last year
- Pythonic electronic structure theory.☆12Updated this week
- An MPO-based DMRG code for Quantum Chemistry☆12Updated 6 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- An open-source library for reduced-density matrix-based analysis and computation☆18Updated last year
- n2v: Density-to-potential Inversion Suite☆21Updated 2 years ago
- Hartree-Fock Python☆17Updated last year
- ☆17Updated 2 months ago
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- Dyson equation solvers for electron propagator methods☆10Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- An example to implement PBC SCF☆12Updated 6 years ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Updated 5 years ago
- Correlation consistent Gaussian basis sets for solids☆22Updated 6 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago