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

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

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.

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

A collection of scripts. Mostly computational chemistry.

An ORCA helper in python

Visual Studio Code Extension for ORCA inp-files

AiiDA Plugin for ORCA

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

Script to help start and use ORCA quantum chemistry software

Some ORCA 5.0 scripts i use in my workflow

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

torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian

🐰 Simple basis set parser for the ORCA quantum chemistry package