obackhouse / gmtknLinks
GMTKN test sets in python
☆11Updated 4 years ago
Alternatives and similar repositories for gmtkn
Users that are interested in gmtkn are comparing it to the libraries listed below
Sorting:
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Donostia Natural Orbital Functional Software☆22Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆20Updated this week
- ☆13Updated 3 weeks ago
- Dyson equation solvers for Green's function methods☆11Updated this week
- Pythonic electronic structure theory.☆23Updated last week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated 7 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- ☆15Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- Correlation consistent Gaussian basis sets for solids☆25Updated 8 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Reusable DFT Grids for the Masses☆19Updated this week
- gammcor code☆11Updated 4 months ago
- Set of tools for trexio files☆19Updated 3 months ago
- A Python package for wave function-based quantum embedding☆39Updated 3 weeks ago
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 months ago
- SPMS table of pseudopotentials☆21Updated 3 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- An open source program for the description of metastable electronic states in molecules.☆24Updated 9 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 3 weeks ago
- Hartree-Fock Python☆20Updated 3 years ago
- Automatic MR based on PySCF☆16Updated 2 weeks ago
- Parallel Computational Chemistry Application☆18Updated 8 years ago