pyscf / pyscf-forgeLinks
pyscf-forge is a staging ground for code that may be suitable for pyscf-core
☆43Updated last month
Alternatives and similar repositories for pyscf-forge
Users that are interested in pyscf-forge are comparing it to the libraries listed below
Sorting:
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Coupled-cluster package written in Python.☆46Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- ☆53Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- ☆12Updated 10 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Hartree-Fock Python☆20Updated 3 years ago
- Repository for all summer program related programs☆47Updated 5 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated this week
- MPI parallelization for PySCF☆34Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- Pythonic electronic structure theory.☆22Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆74Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- ☆60Updated 6 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 3 years ago
- I can't believe it's NonAbelian!☆31Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆56Updated this week
- Automatic MR based on PySCF☆16Updated 2 months ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- A Computational Chemistry DataBase☆45Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- An example to implement PBC SCF☆14Updated 7 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- MRH's research code☆25Updated this week