gayverjr / opencap
An open source program for the description of metastable electronic states in molecules.
☆21Updated 3 weeks ago
Alternatives and similar repositories for opencap
Users that are interested in opencap are comparing it to the libraries listed below
Sorting:
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆16Updated this week
- ☆10Updated 2 months ago
- Correlation consistent Gaussian basis sets for solids☆23Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated 2 years ago
- A Python package for wave function-based quantum embedding☆34Updated last month
- adcc: Seamlessly connect your program to ADC☆35Updated last month
- An example to implement PBC SCF☆14Updated 6 years ago
- Open Orbital Optimizer☆22Updated last month
- I can't believe it's NonAbelian!☆19Updated 2 months ago
- Coupled-cluster package written in Python.☆39Updated this week
- ☆11Updated this week
- Hartree-Fock Python☆18Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated 10 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Pythonic electronic structure theory.☆17Updated this week
- SOC integrals generator with atomic mean field approximation☆10Updated this week
- QMC=Chem version 2☆19Updated last month
- PyMES is a package for developing new methods in quantum chemistry.☆12Updated this week
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆11Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆31Updated 2 months ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 9 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated this week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆15Updated last month
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- MRH's research code☆25Updated last week
- public version of our general contraction code project☆11Updated 2 weeks ago