scalable molecular simulation
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Updated
Jul 19, 2024 - Python
scalable molecular simulation
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Начало рассчётной химии: Моделирование молекул, Ик-спектры, ММО
Plots absorption spectra from from ORCA output files
Plots IR spectra from from ORCA output files
This article has been written to help chemists to run mechanistic studies in ORCA
A collection of scripts. Mostly computational chemistry.
Sample inputs and notes for the quantum chemistry program Orca
ORCA .out, GPAW .txt parser
torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
Plots Mößbauer spectra from parameter files or ORCA output files
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Visual Studio Code Extension for ORCA inp-files
xyz animation to molden.input
Automatic geometric optimization
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
A python-based engine for computational chemistry calculations
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
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