JiashuLiang / GSCDB138Links
Gold-Standard Chemical Database 138 (GSCDB138)
☆16Updated last week
Alternatives and similar repositories for GSCDB138
Users that are interested in GSCDB138 are comparing it to the libraries listed below
Sorting:
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- adcc: Seamlessly connect your program to ADC☆37Updated 3 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 6 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Many-body dispersion library☆56Updated 11 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆39Updated 2 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- optking: A molecular geometry optimization program☆23Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- ☆30Updated 5 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Coupled-cluster package written in Python.☆44Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 2 months ago
- Tools for machine learnt interatomic potentials☆34Updated last week
- Open Orbital Optimizer☆26Updated 3 weeks ago
- MESS: Modern Electronic Structure Simulations☆20Updated 11 months 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 3 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Training and evaluating machine learning models for atomistic systems.☆40Updated this week
- Repository for all summer program related programs☆46Updated 3 weeks ago