Automatic geometric optimization

This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule

xyz animation to molden.input

Sample inputs and notes for the quantum chemistry program Orca

Easily submit job inputs to different clusters.

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

Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies

The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.

Get data from ORCA and Gaussian output file for SMD(H2O)/DLPNO-CCSD(T)/CBS//(U)B3LYP-D3/6-31+G(d,p) level of theory

Bash scripts to run Orca

Plots Mößbauer spectra from parameter files or ORCA output files

ORCA workflow on one workstation (not clusters).

Arch Linux PKGBUILD file for ORCA quantum mechanics software package

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

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.

A python-based engine for computational chemistry calculations

Generalized Extended Broken Symmetry optimization

🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.

ORCA .out, GPAW .txt parser

Creating and submitting ORCA input; processing ORCA output.