aoleynichenko / EXP-T
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 9 months ago
Alternatives and similar repositories for EXP-T:
Users that are interested in EXP-T are comparing it to the libraries listed below
- A very simple quantum chemistry program☆9Updated 6 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last week
- A modern C++ library for high-performance configuration interaction methods☆16Updated 3 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- Dyson equation solvers for electron propagator methods☆10Updated 2 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated last week
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- GMTKN test sets in python☆10Updated 3 years ago
- Correlation consistent Gaussian basis sets for solids☆22Updated 9 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆19Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- Cornell-Holland Ab-initio Materials Package☆15Updated 6 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 8 months ago
- Pythonic electronic structure theory.☆14Updated this week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 5 months ago
- A poor man's density functional theory program☆13Updated 4 months ago
- Repository for PseudopotentialLibrary.org website and database☆14Updated 8 months ago
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- Reference implementation of GW☆13Updated 5 years ago
- Code generator for simint vectorized integrals☆28Updated last year
- Geometrical Counter-Poise Correction☆11Updated 3 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Reusable DFT Grids for the Masses☆15Updated last year
- A Python package for wave function-based quantum embedding☆34Updated last month
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Python-based implementation of electronic structure theories for simulating spectroscopic properties☆12Updated 3 weeks ago
- Library for Green’s function based electronic structure theory calculations☆23Updated last week
- public version of our general contraction code project☆10Updated 11 months ago