dgasmith / gau2grid
Fast computation of a gaussian and its derivative on a grid.
☆30Updated 10 months ago
Alternatives and similar repositories for gau2grid:
Users that are interested in gau2grid are comparing it to the libraries listed below
- optking: A molecular geometry optimization program☆23Updated last month
- A simple cube file viewer based on pythreejs☆24Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- Reusable DFT Grids for the Masses☆15Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆21Updated 11 months ago
- Numerical integration grid for molecules.☆49Updated 5 months ago
- An API for the Polarizable Continuum Model☆33Updated last year
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆18Updated last week
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Modular computation tool chain library☆17Updated last month
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆44Updated 5 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 7 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Geometrical Counter-Poise Correction☆11Updated 4 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 9 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Learning Machine Learning☆15Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated 3 weeks ago
- MPI parallelization for PySCF☆33Updated 4 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last week
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- MolSSI Integral Reference Project☆24Updated 4 years ago