orca-quantum-chemistry

There are 6 repositories under orca-quantum-chemistry topic.

molmod / psiflow
scalable molecular simulation
coupled-cluster cp2k dft enhanced-sampling free-energy-calculations gpaw machine-learning molecular-dynamics orca-quantum-chemistry plumed2 pytorch quantum-chemistry transfer-learning
Language:Python 123
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 45
radi0sus / xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
xyz xyz-reader xyz-files dft-calculations xmol orca-quantum-chemistry orca coordinates bond length angle table tables viewer xyz-viewer molecule-visualization visualization best-fit-plane dihedral-angles torsion-angles
Language:Python 33
radi0sus / orca_uv
Plots absorption spectra from from ORCA output files
orca dft td-dft orca-quantum-chemistry uvvis uv-vis spectra gaussian stick-spectrum convolution plot matplotlib python python3 spectrum computational-chemistry quantum-chemistry jupyter jupyter-notebook
Language:Python 17
grimme-lab / orca.vim
Syntax highlighting for Orca input files in vim
vim-syntax vim-syntax-highlighting orca-quantum-chemistry syntax-highlighting
Language:Vim Script 15
radi0sus / orca_ir
Plots IR spectra from from ORCA output files
orca orca-quantum-chemistry dft spectra convolution stick-spectra gaussian ir ir-spectra plot matplotlib spectrum python python3 computational-chemistry quantum-chemistry jupyter-notebook interactive jupyter
Language:Python 14
schneiderfelipe / scripts
A collection of scripts. Mostly computational chemistry.
bash-script python-script intrinsic-reaction-coordinate nudged-elastic-band orca-quantum-chemistry computational-chemistry
Language:Python 8
ezpzbz / aiida-orca
AiiDA Plugin for ORCA
computational-chemistry abinitio-simulations dft orca-quantum-chemistry
Language:Python 7
wailord
HaoZeke / wailord
An ORCA helper in python
quantum-chemistry orca-quantum-chemistry orca python
Language:Python 6
JensKrumsieck / orca-input-file
Visual Studio Code Extension for ORCA inp-files
orca orca-quantum-chemistry dft vscode-extension vscode vscode-language chemistry
6
JensKrumsieck / orca-scripts
Some ORCA 5.0 scripts i use in my workflow
dft orca chemistry computing orca-quantum-chemistry density-functional-theory python
Language:Python 6
schneiderfelipe / orcabas
🐰 Simple basis set parser for the ORCA quantum chemistry package
orca-quantum-chemistry basis-set computational-chemistry
Language:Shell 6
glibaniosr / ORCA_run
Script to help start and use ORCA quantum chemistry software
quantum-chemistry orca-quantum-chemistry electronic-structure-calculations
Language:Shell 5
mukherjee07 / ORCA-project-Li-ion-battery-material-discovery
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
computational-chemistry cluster-computing orca-quantum-chemistry data-extraction xyz-files
Language:Python 5
radi0sus / orca_orb
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
orca orca-quantum-chemistry loewdin orbitals population output python python3 dft quantum-chemistry computational-chemistry
Language:Python 5
radi0sus / xyzalign
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.
3d-coordinate align computational-chemistry coordinates dft molecules orca orca-quantum-chemistry rotate translate xyz xyz-files inorganic-chemistry coordination-chemistry molecule orientation rotation rotation-matrix translation xyz-reader
Language:Python 5
asterlingchem / Tutorials
A repository containing tutorials for electronic structure analysis
electronic-structure-calculations electronic-structure quantum-chemistry non-covalent-interactions electron-density orca-quantum-chemistry orca pymol
4
ChemParse
ChemParse / ChemParse
ORCA .out, GPAW .txt parser and many more
chemistry dft dft-calculations gpaw orca-quantum-chemistry parser quantum-chemistry vasp
Language:Python 4
Daniele-Dondi / AutoChem
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
chemistry chemistry-development-kit dft-calculations orca-quantum-chemistry quantum-chemistry cheminformatics
Language:Python 4
geoffreyweal / ORCA_Mechanism_Procedure
This article has been written to help chemists to run mechanistic studies in ORCA
computational-chemistry inorganic-chemistry orca organic-chemistry organic-mechanisms orca-quantum-chemistry
Language:Shell 3
glibaniosr / ORCA-read-for-glowfreqs
Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
quantum-chemistry computational-chemistry orca-quantum-chemistry
Language:Python 3
lukaswittmann / qube
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.
computational-chemistry orca-quantum-chemistry quantum-chemistry theoretical-chemistry
Language:Fortran 3
polyluxus / tools-for-orca.bash
Creating and submitting ORCA input; processing ORCA output.
computational-chemistry bash-script orca-quantum-chemistry orca
Language:Shell 3
radi0sus / orca_st
Easily transfer selected states from ORCA output files into tables
orca dft td-dft uvvis uv-vis spectra tables markdown docx pandoc python python3 orca-quantum-chemistry spectrum computational-chemistry quantum-chemistry
Language:Python 3
EBS
FrancescoCappelluti / EBS
Generalized Extended Broken Symmetry optimization
fortran orca-quantum-chemistry cp2k dft iron-sulfur-cluster
Language:Fortran 2
GES-compchem / GES-comp-echem
A python-based engine for computational chemistry calculations
computational-chemistry dft-calculations dftbplus orca-quantum-chemistry xtb
Language:Python 2
gkxiao / xtb-scan
torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
quantum-chemistry orca-quantum-chemistry xtb
Language:Python 2
HTY-DBY / orcacal
使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理
dft-calculations orca orca-quantum-chemistry theoretical-chemistry
Language:Python 2
NiklasTiede / FeedingORCAs
🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
cheminformatics chemistry orca-quantum-chemistry rdkit
Language:Python 2
nqhq-lou / ORCA_workflow
ORCA workflow on one workstation (not clusters).
computational-chemistry orca-quantum-chemistry quantum-chemistry workflow workflow-reusable
Language:Jupyter Notebook 2
awvwgk / orca-pkgbuild
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
pkgbuild orca-quantum-chemistry computational-chemistry quantum-chemistry
Language:Shell 1
fabianzott / get_data_BDE
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
data-analysis gaussian orca-quantum-chemistry quantum-chemistry
Language:Python 1
geoffreyweal / ORCA_Coalesce_Reactants_Procedure
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
computational-chemistry inorganic-chemistry orca orca-quantum-chemistry organic-chemistry organic-mechanism
Language:Shell 1
hbar-team / SPyCCI
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
computational-chemistry dft-calculations dftbplus orca-quantum-chemistry packmol vmd-scripting xtb
Language:Python 1
radi0sus / plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
dft dft-calculations mossbauer mossbauer-spectroscopy orca-quantum-chemistry spectrum convolution python3 spectra lorentz lorentzian matplotlib plot quantum-chemistry python python-3
Language:Python 1
raghurama123 / OrcaNotes
Sample inputs and notes for the quantum chemistry program Orca
computationalchemistry orca-quantum-chemistry quantumchemistry
1