GitHub topics: orca-quantum-chemistry
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 7.05 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 51 - Forks: 8
branchialspace/BOFS-1
Bismuth Organic Framework Sensor 1
Language: Python - Size: 1.81 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 1 - Forks: 0
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: Python - Size: 49.3 MB - Last synced at: 9 days ago - Pushed at: 10 days ago - Stars: 2 - Forks: 3
antoine-frot/Useful_scripts
This repository contains all the scripts I have used in my daily work as a researcher in computational chemistry
Language: Python - Size: 283 KB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 0 - Forks: 0
Daniele-Dondi/AutoChem
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
Language: Python - Size: 65.2 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 10 - Forks: 1
molmod/psiflow
scalable molecular simulation
Language: Python - Size: 25.3 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 136 - Forks: 13
RubiaLab/pySupport
Python package for the generation of Supporting Information files from quantum chemical calculation output
Language: Python - Size: 38.1 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0
radi0sus/orca_ir
Plots IR spectra from from ORCA output files
Language: Python - Size: 3.94 MB - Last synced at: 2 days ago - Pushed at: 10 months ago - Stars: 21 - Forks: 4
radi0sus/orca_uv
Plots absorption spectra from from ORCA output files
Language: Python - Size: 1.5 MB - Last synced at: about 1 month ago - Pushed at: 10 months ago - Stars: 19 - Forks: 9
grimme-lab/orca.vim
Syntax highlighting for Orca input files in vim
Language: Vim Script - Size: 21.5 KB - Last synced at: 2 months ago - Pushed at: almost 3 years ago - Stars: 16 - Forks: 4
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: Python - Size: 9.88 MB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 8 - Forks: 2
radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Language: Python - Size: 18.1 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 36 - Forks: 7
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: Julia - Size: 12.7 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 2 - Forks: 0
radi0sus/orca_orb
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Language: Python - Size: 520 KB - Last synced at: 4 months ago - Pushed at: over 6 years ago - Stars: 7 - Forks: 0
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: Python - Size: 88 MB - Last synced at: 18 days ago - Pushed at: 8 months ago - Stars: 5 - Forks: 1
ChemParse/ChemParse
ORCA .out, GPAW .txt parser and many more
Language: Python - Size: 7.36 MB - Last synced at: 4 months ago - Pushed at: 6 months ago - Stars: 7 - Forks: 0
HaoZeke/wailord
An ORCA helper in python
Language: Python - Size: 8.91 MB - Last synced at: 4 days ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 0
JensKrumsieck/orca-input-file
Visual Studio Code Extension for ORCA inp-files
Size: 65.4 KB - Last synced at: 4 months ago - Pushed at: 8 months ago - Stars: 6 - Forks: 3
JensKrumsieck/orca-scripts
Some ORCA 5.0 scripts i use in my workflow
Language: Python - Size: 20.5 KB - Last synced at: about 1 month ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 1
schneiderfelipe/scripts
A collection of scripts. Mostly computational chemistry.
Language: Python - Size: 50.8 KB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 0
zekunlou/ORCA_workflow
ORCA workflow on one workstation (not clusters).
Language: Jupyter Notebook - Size: 1.85 MB - Last synced at: 6 days ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 1
radi0sus/orca_st-go
Easily transfer selected states from ORCA output files into tables (Go Edition)
Language: Go - Size: 12.7 KB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
geoffreyweal/ORCA_Mechanism_Procedure
This article has been written to help chemists to run mechanistic studies in ORCA
Language: Shell - Size: 90.4 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
raghurama123/OrcaNotes
Sample inputs and notes for the quantum chemistry program Orca
Size: 264 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
ezpzbz/aiida-orca
AiiDA Plugin for ORCA
Language: Python - Size: 2.07 MB - Last synced at: 28 days ago - Pushed at: about 2 years ago - Stars: 7 - Forks: 4
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: Shell - Size: 20.6 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
geoffreyweal/ORCA_NEB_Procedure
This article provides information to scientists for how to run Nudge Elastic Band (NEB) calculations in ORCA
Language: Shell - Size: 36.9 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
gkxiao/xtb-scan
torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
Language: Python - Size: 164 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
asterlingchem/Tutorials
A repository containing tutorials for electronic structure analysis
Size: 1.36 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 3 - Forks: 0
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: Fortran - Size: 23.4 KB - Last synced at: 2 months ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 0
schneiderfelipe/orcabas 📦
🐰 Simple basis set parser for the ORCA quantum chemistry package
Language: Shell - Size: 1.95 KB - Last synced at: about 1 year ago - Pushed at: over 8 years ago - Stars: 6 - Forks: 1
radi0sus/plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
Language: Python - Size: 9.58 MB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
Usu171/trj2molden
xyz animation to molden.input
Language: Shell - Size: 3.91 KB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
Usu171/Autoopt
Automatic geometric optimization
Language: Shell - Size: 1000 Bytes - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
fabianzott/get_cbs
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
Language: Python - Size: 22.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
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: Python - Size: 14.6 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
schneiderfelipe/jiujitsu 📦
Easily submit job inputs to different clusters.
Language: Shell - Size: 16.6 KB - Last synced at: about 1 year ago - Pushed at: about 6 years ago - Stars: 0 - Forks: 0
GES-compchem/GES-comp-echem
A python-based engine for computational chemistry calculations
Language: Python - Size: 42.9 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 3
polyluxus/tools-for-orca.bash
Creating and submitting ORCA input; processing ORCA output.
Language: Shell - Size: 85 KB - Last synced at: 5 months ago - Pushed at: almost 6 years ago - Stars: 3 - Forks: 1
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: Python - Size: 18.6 KB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1
glibaniosr/ORCA_run 📦
Script to help start and use ORCA quantum chemistry software
Language: Shell - Size: 19.5 KB - Last synced at: over 2 years ago - Pushed at: over 5 years ago - Stars: 4 - Forks: 1
glibaniosr/ORCA-read-for-glowfreqs
Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
Language: Python - Size: 6.84 KB - Last synced at: over 2 years ago - Pushed at: about 6 years ago - Stars: 2 - Forks: 1
radi0sus/orca_st
Easily transfer selected states from ORCA output files into tables
Language: Python - Size: 16.1 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 0
awvwgk/orca-pkgbuild
Arch Linux PKGBUILD file for ORCA quantum mechanics software package
Language: Shell - Size: 5.86 KB - Last synced at: about 2 months ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 1
berhane/Orca-scripts
Bash scripts to run Orca
Language: Shell - Size: 31.3 KB - Last synced at: 2 months ago - Pushed at: over 5 years ago - Stars: 1 - Forks: 0
NiklasTiede/FeedingORCAs
🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
Language: Python - Size: 7.77 MB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 1
