obackhouse / gmtknLinks
GMTKN test sets in python
☆11Updated 3 years ago
Alternatives and similar repositories for gmtkn
Users that are interested in gmtkn are comparing it to the libraries listed below
Sorting:
- SOC integrals generator with atomic mean field approximation☆10Updated last month
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- Dyson equation solvers for Green's function methods☆10Updated last month
- Pythonic electronic structure theory.☆18Updated last month
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 11 months ago
- Correlation consistent Gaussian basis sets for solids☆23Updated last month
- ☆13Updated 2 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
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- ☆14Updated last month
- SPMS table of pseudopotentials☆19Updated 2 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆27Updated this week
- WEST code☆21Updated 3 months ago
- A Python package for wave function-based quantum embedding☆34Updated last week
- Set of tools for trexio files☆19Updated this week
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Hartree-Fock Python☆18Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- Natural-orbital Functional based on PySCF☆10Updated 10 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆30Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last month
- MRH's research code☆25Updated last week
- An open source program for the description of metastable electronic states in molecules.☆22Updated 2 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated 9 months ago