gayverjr / opencapLinks
An open source program for the description of metastable electronic states in molecules.
☆22Updated 4 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☆23Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated 2 weeks ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆30Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last month
- A Python package for wave function-based quantum embedding☆34Updated last week
- Coupled-cluster package written in Python.☆44Updated 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- MRH's research code☆25Updated last week
- Repository for PseudopotentialLibrary.org website and database☆15Updated 2 weeks ago
- ☆13Updated 2 months ago
- ☆11Updated 6 months ago
- Donostia Natural Orbital Functional Software☆20Updated 9 months ago
- Hartree-Fock Python☆18Updated 2 years ago
- Open Orbital Optimizer☆26Updated 2 weeks ago
- SOC integrals generator with atomic mean field approximation☆10Updated last month
- ☆59Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆28Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- PyMES is a package for developing new methods in quantum chemistry.☆12Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 2 weeks ago
- Cornell-Holland Ab-initio Materials Package☆16Updated last year
- An example to implement PBC SCF☆14Updated 7 years ago
- I can't believe it's NonAbelian!☆28Updated last month
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆37Updated 2 years ago
- Mathematica modules for electronic structure calculations☆36Updated 2 years ago