Python tools for automating routine tasks encountered when running quantum chemistry computations.

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Syntax highlighting for Orca input files in vim

Plots absorption spectra from from ORCA output files

Plots IR spectra from from ORCA output files

A collection of scripts. Mostly computational chemistry.

AiiDA Plugin for ORCA

An ORCA helper in python

Visual Studio Code Extension for ORCA inp-files

🐰 Simple basis set parser for the ORCA quantum chemistry package

Script to help start and use ORCA quantum chemistry software

Some ORCA 5.0 scripts i use in my workflow

Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

These are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multiple job cancellation (BASH), job setup with different geometries (in python), data extraction (BASH), final optimized geometry extraction (BASH) and

A repository containing tutorials for electronic structure analysis

Easily transfer selected states from ORCA output files into tables

ORCA .out, GPAW .txt parser

Creating and submitting ORCA input; processing ORCA output.

Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.

QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.