aoleynichenko / EXP-TLinks
The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space multireference coupled cluster method (FS-RCC). EXP-T is written from scratch in the C99 programming language and is currently focused on Unix-like systems.
☆18Updated last year
Alternatives and similar repositories for EXP-T
Users that are interested in EXP-T are comparing it to the libraries listed below
Sorting:
- A very simple quantum chemistry program☆9Updated 6 years ago
- Dyson equation solvers for electron propagator methods☆10Updated last month
- Library for local orbital scaling correction (LOSC).☆16Updated 11 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- Cornell-Holland Ab-initio Materials Package☆16Updated 9 months ago
- A modern C++ library for high-performance configuration interaction methods☆16Updated 3 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Reusable DFT Grids for the Masses☆16Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 6 months ago
- Pythonic electronic structure theory.☆17Updated this week
- ☆20Updated 5 months ago
- ☆12Updated this week
- Correlation consistent Gaussian basis sets for solids☆23Updated last week
- Reference implementation of GW☆13Updated 5 years ago
- reinforcement learning configuration interaction☆9Updated 3 years ago
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated 11 months ago
- A Python package for wave function-based quantum embedding☆34Updated 2 weeks ago
- Hartree-Fock Python☆18Updated 2 years ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆25Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆15Updated 2 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- GMTKN test sets in python☆11Updated 3 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆11Updated 5 years ago
- An open source program for the description of metastable electronic states in molecules.☆22Updated last month