gayverjr / opencap
An open source program for the description of metastable electronic states in molecules.
☆21Updated 3 months ago
Alternatives and similar repositories for opencap:
Users that are interested in opencap are comparing it to the libraries listed below
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- Python-based implementation of electronic structure theories for simulating spectroscopic properties☆12Updated this week
- A Python package for wave function-based quantum embedding☆34Updated last week
- Correlation consistent Gaussian basis sets for solids☆22Updated 8 months ago
- Hartree-Fock Python☆17Updated 2 years ago
- ☆10Updated 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆20Updated 2 years ago
- adcc: Seamlessly connect your program to ADC☆32Updated this week
- PyMES is a package for developing new methods in quantum chemistry.☆12Updated 2 months ago
- Coupled-cluster package written in Python.☆36Updated last week
- Mathematica modules for electronic structure calculations☆26Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆35Updated last year
- GMTKN test sets in python☆10Updated 3 years ago
- Repository for PseudopotentialLibrary.org website and database☆14Updated 6 months ago
- Automatic equation of motion coupled cluster generator☆15Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- An example to implement PBC SCF☆13Updated 6 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆45Updated 7 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- public version of our general contraction code project☆10Updated 10 months ago
- I can't believe it's NonAbelian!☆15Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 5 months ago
- MRH's research code☆21Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 6 months ago
- WEST code☆19Updated 2 months ago
- ☆47Updated last week