sunqm / pbchfLinks
An example to implement PBC SCF
☆14Updated 7 years ago
Alternatives and similar repositories for pbchf
Users that are interested in pbchf are comparing it to the libraries listed below
Sorting:
- ☆12Updated 9 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Hartree-Fock Python☆20Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆38Updated 2 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆26Updated last week
- MRH's research code☆25Updated 2 weeks ago
- ☆40Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated last month
- Correlation consistent Gaussian basis sets for solids☆24Updated 6 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- Pythonic electronic structure theory.☆21Updated last week
- A Python package for wave function-based quantum embedding☆37Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- Coupled-cluster package written in Python.☆46Updated 2 weeks ago
- Open Orbital Optimizer☆31Updated last week
- Reusable DFT Grids for the Masses☆19Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 2 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆23Updated 3 weeks ago
- ☆60Updated 5 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated last week
- WEST code☆27Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago