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:
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- ☆12Updated 8 months ago
- Hartree-Fock Python☆20Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆38Updated last month
- ☆37Updated last year
- A Python package for wave function-based quantum embedding☆37Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- Coupled-cluster package written in Python.☆46Updated 2 weeks ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated 2 weeks ago
- MRH's research code☆25Updated last week
- Open Orbital Optimizer☆29Updated 3 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 4 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last month
- Correlation consistent Gaussian basis sets for solids☆24Updated 5 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 6 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆42Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Pythonic electronic structure theory.☆21Updated last week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆18Updated 3 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- ☆59Updated 4 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆24Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated last month