FriendsofECCE / ECCE
The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL
☆9Updated 5 years ago
Alternatives and similar repositories for ECCE:
Users that are interested in ECCE are comparing it to the libraries listed below
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f …☆27Updated this week
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Python input file generators for Avogadro 2☆13Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆48Updated this week
- Computational chemistry software tutorials☆25Updated 6 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated this week
- ☆20Updated last week
- Let's benchmark quantum chemistry packages!☆19Updated 4 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆21Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- ☆26Updated 3 months ago
- Plots absorption spectra from from ORCA output files☆19Updated 6 months ago
- Extended conductor-like polarizable continuum solvation model☆19Updated last month
- IQmol version 3☆25Updated 3 months ago
- ☆13Updated 7 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- Statistical models to predict new materials☆14Updated last year
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 11 months ago
- Scripts for using pymol together with quantum chemistry programs☆15Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated 2 months ago
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆14Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago