pyscf / mpi4pyscfLinks
MPI parallelization for PySCF
☆34Updated last year
Alternatives and similar repositories for mpi4pyscf
Users that are interested in mpi4pyscf are comparing it to the libraries listed below
Sorting:
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated last month
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆42Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last month
- adcc: Seamlessly connect your program to ADC☆38Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- optking: A molecular geometry optimization program☆25Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- A Python package for wave function-based quantum embedding☆37Updated last month
- ☆59Updated 4 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 6 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Hartree-Fock Python☆20Updated 2 years ago
- Coupled-cluster package written in Python.☆46Updated 2 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- Open Orbital Optimizer☆29Updated 3 months ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- A library of density matrix embedding theory (DMET).☆37Updated 9 months ago
- Correlation consistent Gaussian basis sets for solids☆24Updated 5 months ago
- ☆23Updated 3 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- Repository for all summer program related programs☆47Updated 3 months ago