🐰 Simple basis set parser for the ORCA quantum chemistry package
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Updated
Apr 6, 2017 - Shell
🐰 Simple basis set parser for the ORCA quantum chemistry package
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
Easily submit job inputs to different clusters.
Creating and submitting ORCA input; processing ORCA output.
Script to help start and use ORCA quantum chemistry software
A repository containing tutorials for electronic structure analysis
Generalized Extended Broken Symmetry optimization
🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
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.
Syntax highlighting for Orca input files in vim
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
AiiDA Plugin for ORCA
Some ORCA 5.0 scripts i use in my workflow
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
ORCA workflow on one workstation (not clusters).
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.
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