grimme-lab / CPCM-XLinks
Extended conductor-like polarizable continuum solvation model
☆23Updated 10 months ago
Alternatives and similar repositories for CPCM-X
Users that are interested in CPCM-X are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆37Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- ☆30Updated 2 months ago
- ☆15Updated 3 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 4 months ago
- Make better chemistry documentation!☆15Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Automated calculation of cavity in molecular cages☆23Updated last month
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- ☆20Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- ☆61Updated 6 months ago
- A lightweight script to make vector images of molecules☆14Updated 3 months ago
- References, presentations and other resources☆15Updated 2 years ago
- Molecular simulation toolkit☆19Updated 4 months ago
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- ORCA Python Interface☆114Updated this week
- Automated Complex Generator☆14Updated last year