sunqm / pbchf
An example to implement PBC SCF
☆14Updated 6 years ago
Alternatives and similar repositories for pbchf:
Users that are interested in pbchf are comparing it to the libraries listed below
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- ☆10Updated last month
- Hartree-Fock Python☆17Updated 2 years ago
- Open Orbital Optimizer☆22Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆15Updated this week
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated last year
- Coupled-cluster package written in Python.☆38Updated 2 weeks ago
- Correlation consistent Gaussian basis sets for solids☆23Updated 11 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- MRH's research code☆23Updated this week
- ☆26Updated 6 months ago
- ☆11Updated last week
- Pythonic electronic structure theory.☆16Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 10 months ago
- adcc: Seamlessly connect your program to ADC☆35Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 9 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- ☆20Updated 4 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated 2 weeks ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆13Updated 2 weeks ago
- Python-based plane wave density functional theory code for educational purposes☆24Updated 3 weeks ago
- GMTKN test sets in python☆10Updated 3 years ago
- A Python package for wave function-based quantum embedding☆34Updated last week
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆36Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated this week
- ☆48Updated 2 months ago
- Reusable DFT Grids for the Masses☆16Updated last year