wangenau / eminusLinks
Pythonic electronic structure theory.
☆21Updated last week
Alternatives and similar repositories for eminus
Users that are interested in eminus are comparing it to the libraries listed below
Sorting:
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Donostia Natural Orbital Functional Software☆21Updated last month
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Correlation consistent Gaussian basis sets for solids☆24Updated 6 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- WEST code☆27Updated 4 months ago
- SOC integrals generator with atomic mean field approximation☆10Updated 4 months ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Automatic MR based on PySCF☆16Updated last month
- An open source program for the description of metastable electronic states in molecules.☆22Updated 7 months ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- MRH's research code☆25Updated 2 weeks ago
- Hartree-Fock Python☆20Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆23Updated 3 weeks ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- A Python package for wave function-based quantum embedding☆37Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- ☆13Updated last month
- ☆12Updated 9 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated 11 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago