felipelewyee / PyNOFLinks
☆14Updated 2 months ago
Alternatives and similar repositories for PyNOF
Users that are interested in PyNOF are comparing it to the libraries listed below
Sorting:
- Dyson equation solvers for Green's function methods☆10Updated this week
- MOHA: MOlecular HAmiltonian☆15Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- Natural-orbital Functional based on PySCF☆10Updated 11 months ago
- GMTKN test sets in python☆11Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last month
- Cornell-Holland Ab-initio Materials Package☆16Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- SPMS table of pseudopotentials☆19Updated 2 years 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
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆15Updated 10 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- gammcor code☆11Updated 6 months ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated 3 weeks ago
- Donostia Natural Orbital Functional Software☆20Updated 8 months ago
- Multi-collinear functional☆10Updated 5 months ago
- Pythonic electronic structure theory.☆18Updated 2 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 9 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆22Updated last year
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 6 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated last month
- Geometrical Counter-Poise Correction☆11Updated 9 months ago
- DFT-D3 interface☆12Updated 2 years ago
- A modular electronic structure theory code☆21Updated 7 years ago