Automatic geometric optimization
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Updated
Nov 20, 2023 - Shell
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
Easily submit job inputs to different clusters.
This article has been written to help chemists to run mechanistic studies in ORCA
Script to help start and use ORCA quantum chemistry software
Creating and submitting ORCA input; processing ORCA output.
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
🐰 Simple basis set parser for the ORCA quantum chemistry package
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