pyscf / pyscf-forgeLinks
pyscf-forge is a staging ground for code that may be suitable for pyscf-core
☆41Updated last week
Alternatives and similar repositories for pyscf-forge
Users that are interested in pyscf-forge are comparing it to the libraries listed below
Sorting:
- adcc: Seamlessly connect your program to ADC☆38Updated 3 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Coupled-cluster package written in Python.☆46Updated last week
- ☆11Updated 8 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 months ago
- MPI parallelization for PySCF☆34Updated 11 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated 3 weeks ago
- ☆59Updated 3 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆53Updated 3 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Open Orbital Optimizer☆28Updated 2 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated 3 weeks ago
- A Python package for wave function-based quantum embedding☆35Updated 2 weeks ago
- Hartree-Fock Python☆19Updated 2 years ago
- ☆23Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated 3 weeks ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 5 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆24Updated last week
- ☆48Updated this week
- Repository for all summer program related programs☆47Updated 2 months ago
- MRH's research code☆25Updated this week
- ☆52Updated this week
- TREX I/O library☆61Updated last month
- Many-body dispersion library☆56Updated last year