Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
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Updated
Sep 7, 2023 - Python
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
An ORCA helper in python
Automatic geometric optimization
ORCA .out, GPAW .txt parser
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.
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
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
Easily submit job inputs to different clusters.
ORCA workflow on one workstation (not clusters).
A collection of scripts. Mostly computational chemistry.
xyz animation to molden.input
Sample inputs and notes for the quantum chemistry program Orca
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.
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
A repository containing tutorials for electronic structure analysis
Plots Mößbauer spectra from parameter files or ORCA output files
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
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