grimme-lab / gcp
Geometrical Counter-Poise Correction
☆11Updated 3 months ago
Alternatives and similar repositories for gcp:
Users that are interested in gcp are comparing it to the libraries listed below
- Fast continuum solvation based on domain decomposition☆22Updated 2 months ago
- Modular computation tool chain library☆17Updated this week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- ☆14Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated 7 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last week
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated this week
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Reusable DFT Grids for the Masses☆15Updated last year
- A simple cube file viewer based on pythreejs☆24Updated last year
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- GMTKN test sets in python☆10Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆16Updated 2 years ago
- Automatic MR based on PySCF☆9Updated 4 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated 2 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Code generator for simint vectorized integrals☆28Updated last year
- Electronegativity equilibration model for atomic partial charges☆15Updated this week
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 9 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago