RMeli / Hartree-FockLinks
Solution of Hartree-Fock equations within Pople's STO-3G basis set
☆40Updated 6 years ago
Alternatives and similar repositories for Hartree-Fock
Users that are interested in Hartree-Fock are comparing it to the libraries listed below
Sorting:
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆46Updated 9 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Many-body dispersion library☆59Updated 3 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆80Updated 3 weeks ago
- ☆39Updated 6 years ago
- MPI parallelization for PySCF☆34Updated last year
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- Hartree-Fock Python☆20Updated 3 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆23Updated last month
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Repository for all summer program related programs☆47Updated 6 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 4 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- ☆45Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆31Updated last month
- ASE density-functional tight-binding calculator☆68Updated last year