scalable molecular simulation

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

Plots IR spectra from from ORCA output files

Plots absorption spectra from from ORCA output files

Syntax highlighting for Orca input files in vim

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

A collection of scripts. Mostly computational chemistry.

ORCA .out, GPAW .txt parser and many more

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

An ORCA helper in python

AiiDA Plugin for ORCA

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

Visual Studio Code Extension for ORCA inp-files

Some ORCA 5.0 scripts i use in my workflow

🐰 Simple basis set parser for the ORCA quantum chemistry package

A repository containing tutorials for electronic structure analysis

Script to help start and use ORCA quantum chemistry software

This article has been written to help chemists to run mechanistic studies in ORCA