gayverjr / opencapLinks
An open source program for the description of metastable electronic states in molecules.
☆23Updated 8 months ago
Alternatives and similar repositories for opencap
Users that are interested in opencap are comparing it to the libraries listed below
Sorting:
- Correlation consistent Gaussian basis sets for solids☆24Updated 7 months ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated 3 weeks ago
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Updated 2 months ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Hartree-Fock Python☆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 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated 2 weeks ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Pythonic electronic structure theory.☆21Updated 3 weeks ago
- ☆13Updated 2 months ago
- Donostia Natural Orbital Functional Software☆22Updated last week
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- MRH's research code☆25Updated 2 weeks ago
- Open Orbital Optimizer☆33Updated last month
- An example to implement PBC SCF☆14Updated 7 years ago
- ☆12Updated 10 months ago
- WEST code☆30Updated 5 months ago
- SOC integrals generator with atomic mean field approximation☆10Updated 5 months ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Set of tools for trexio files☆19Updated 2 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Updated last month
- Coupled-cluster package written in Python.☆46Updated last month
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Mathematica modules for electronic structure calculations☆36Updated 2 years ago
- A library of density matrix embedding theory (DMET).☆37Updated 11 months ago