JiashuLiang / GSCDB138Links
Gold-Standard Chemical Database 138 (GSCDB138)
☆21Updated 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.☆54Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated 3 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆21Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Tools for machine learnt interatomic potentials☆38Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- interacting Dynamic Electrons Approach☆27Updated 3 months ago
- X3D for Atomic Simulation Environment☆14Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- Open Orbital Optimizer☆27Updated last month
- Hartree-Fock Python☆19Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- A Computational Chemistry DataBase☆42Updated 4 years ago
- Tracking citations of atomistic simulation engines☆24Updated last week
- An example to implement PBC SCF☆14Updated 7 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 last month
- ☆30Updated 5 years ago
- Library for Crystal Symmetry in Rust☆57Updated this week
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆10Updated 3 years ago
- Pythonic electronic structure theory.☆20Updated 3 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago