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
Начало рассчётной химии: Моделирование молекул, Ик-спектры, ММО
Automatic geometric optimization
ORCA .out, GPAW .txt parser
An ORCA helper in python
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
xyz animation to molden.input
Sample inputs and notes for the quantum chemistry program Orca
Easily submit job inputs to different clusters.
ORCA workflow on one workstation (not clusters).
A collection of scripts. Mostly computational chemistry.
Plots Mößbauer spectra from parameter files or ORCA output files
A repository containing tutorials for electronic structure analysis
torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
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
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