orca-quantum-chemistry

There are 44 repositories under orca-quantum-chemistry topic.

  • molmod/psiflow

    scalable molecular simulation

    Language:Python1276448

  • QChASM/AaronTools.py

    Python tools for automating routine tasks encountered when running quantum chemistry computations.

    Language:Python454218

  • radi0sus/xyz2tab

    Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

    Language:Python33455

  • radi0sus/orca_uv

    Plots absorption spectra from from ORCA output files

    Language:Python17206

  • grimme-lab/orca.vim

    Syntax highlighting for Orca input files in vim

    Language:Vim Script15314

  • radi0sus/orca_ir

    Plots IR spectra from from ORCA output files

    Language:Python14312

  • schneiderfelipe/scripts

    A collection of scripts. Mostly computational chemistry.

    Language:Python8100

  • ezpzbz/aiida-orca

    AiiDA Plugin for ORCA

    Language:Python72374
  • wailord

    HaoZeke/wailord

    An ORCA helper in python

    Language:Python736

  • JensKrumsieck/orca-input-file

    Visual Studio Code Extension for ORCA inp-files

    6113

  • JensKrumsieck/orca-scripts

    Some ORCA 5.0 scripts i use in my workflow

    Language:Python6201

  • radi0sus/orca_orb

    Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

    Language:Python6110

  • 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.

    Language:Python6202

  • schneiderfelipe/orcabas

    🐰 Simple basis set parser for the ORCA quantum chemistry package

    Language:Shell6101

  • asterlingchem/Tutorials

    A repository containing tutorials for electronic structure analysis

    5100
  • ChemParse

    ChemParse/ChemParse

    ORCA .out, GPAW .txt parser and many more

    Language:Python5100

  • Daniele-Dondi/AutoChem

    Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

    Language:Python5101

  • glibaniosr/ORCA_run

    Script to help start and use ORCA quantum chemistry software

    Language:Shell5201

  • 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

    Language:Python5201

  • geoffreyweal/ORCA_Mechanism_Procedure

    This article has been written to help chemists to run mechanistic studies in ORCA

    Language:Shell3100

  • glibaniosr/ORCA-read-for-glowfreqs

    Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.

    Language:Python3201

  • 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.

    Language:Fortran3100

  • polyluxus/tools-for-orca.bash

    Creating and submitting ORCA input; processing ORCA output.

    Language:Shell3111

  • radi0sus/orca_st

    Easily transfer selected states from ORCA output files into tables

    Language:Python3200
  • EBS

    FrancescoCappelluti/EBS

    Generalized Extended Broken Symmetry optimization

    Language:Fortran2002

  • GES-compchem/GES-comp-echem

    A python-based engine for computational chemistry calculations

    Language:Python20333

  • gkxiao/xtb-scan

    torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian

    Language:Python2110

  • 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.

    Language:Python2142

  • 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

    Language:Python210

  • NiklasTiede/FeedingORCAs

    🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.

    Language:Python2101

  • nqhq-lou/ORCA_workflow

    ORCA workflow on one workstation (not clusters).

    Language:Jupyter Notebook2101

  • 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

    Language:Python1100

  • 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

    Language:Shell1100

  • radi0sus/plot-mb

    Plots Mößbauer spectra from parameter files or ORCA output files

    Language:Python1200

  • raghurama123/OrcaNotes

    Sample inputs and notes for the quantum chemistry program Orca

    110

  • SkyeAv/OrcaFunctionalHub

    OrcaFunctionalHub facilitates molecular modeling and computational chemistry tasks using the Orca quantum chemistry package. The script automates the conversion of SMILES representations of molecules into 3D coordinates, performs geometry optimization, and executes time-dependent density functional theory (TDDFT) calculations.

    Language:Julia110