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:
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Dyson equation solvers for Green's function methods☆11Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated this week
- Pythonic electronic structure theory.☆21Updated last week
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- SOC integrals generator with atomic mean field approximation☆10Updated 4 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- ☆13Updated last month
- Donostia Natural Orbital Functional Software☆21Updated last month
- Correlation consistent Gaussian basis sets for solids☆24Updated 6 months ago
- gammcor code☆11Updated 2 months ago
- ☆14Updated 5 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- 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
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- Hartree-Fock Python☆20Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- A Python package for wave function-based quantum embedding☆37Updated last week
- adcc: Seamlessly connect your program to ADC☆38Updated 2 months ago
- Parallel Computational Chemistry Application☆18Updated 8 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆23Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated last month
- Set of tools for trexio files☆19Updated last month
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Density matrix embedding theory for periodic systems☆18Updated 4 years ago
- Automatic MR based on PySCF☆16Updated last month