theochem / gbasisLinks
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
☆51Updated 9 months ago
Alternatives and similar repositories for gbasis
Users that are interested in gbasis are comparing it to the libraries listed below
Sorting:
- adcc: Seamlessly connect your program to ADC☆36Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 3 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- ☆44Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 4 months ago
- Coupled-cluster package written in Python.☆41Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- ☆58Updated last week
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Repository for all summer program related programs☆45Updated this week
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- MPI parallelization for PySCF☆34Updated 8 months ago
- Many-body dispersion library☆55Updated 9 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 3 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Reusable DFT Grids for the Masses☆16Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 2 weeks ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- TREX I/O library☆53Updated this week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago