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
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
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.
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