grimme-lab / gcpLinks
Geometrical Counter-Poise Correction
☆13Updated last year
Alternatives and similar repositories for gcp
Users that are interested in gcp are comparing it to the libraries listed below
Sorting:
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Modular computation tool chain library☆20Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- Tracking citations of atomistic simulation engines☆26Updated this week
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated last month
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆22Updated last year
- A fast domain decomposition based implementation of the COSMO solvation model☆16Updated 5 years ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 3 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆76Updated 3 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- Electronegativity equilibration model for atomic partial charges☆21Updated 2 months ago
- Open Source Exascale Quantum Chemistry Software☆30Updated 2 months ago
- Benchmark data for density-functional theory method development.☆18Updated last month
- Natural-orbital Functional based on PySCF☆10Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 11 months ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 11 months ago