Topic: orca-quantum-chemistry Goto Github
Some thing interesting about orca-quantum-chemistry
Some thing interesting about orca-quantum-chemistry
orca-quantum-chemistry,A repository containing tutorials for electronic structure analysis
User: asterlingchem
orca-quantum-chemistry,Arch Linux PKGBUILD file for ORCA quantum mechanics software package
User: awvwgk
orca-quantum-chemistry,Bash scripts to run Orca
User: berhane
orca-quantum-chemistry,ORCA .out, GPAW .txt parser
Organization: chemparse
Home Page: https://chemparse.github.io/ChemParse/
orca-quantum-chemistry,Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
User: daniele-dondi
orca-quantum-chemistry,AiiDA Plugin for ORCA
User: ezpzbz
orca-quantum-chemistry,Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
User: fabianzott
Home Page: https://www.cup.uni-muenchen.de/oc/zipse/teaching/computational-chemistry-2/topics/cbs/
orca-quantum-chemistry,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
User: fabianzott
orca-quantum-chemistry,Generalized Extended Broken Symmetry optimization
User: francescocappelluti
orca-quantum-chemistry,This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
User: geoffreyweal
orca-quantum-chemistry,This article has been written to help chemists to run mechanistic studies in ORCA
User: geoffreyweal
Home Page: https://geoffreyweal.github.io/ORCA_Mechanism_Procedure
orca-quantum-chemistry,A python-based engine for computational chemistry calculations
Organization: ges-compchem
Home Page: https://ges-compchem.github.io/GES-comp-echem/intro.html
orca-quantum-chemistry,torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
User: gkxiao
orca-quantum-chemistry,Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
User: glibaniosr
orca-quantum-chemistry,Script to help start and use ORCA quantum chemistry software
User: glibaniosr
orca-quantum-chemistry,Syntax highlighting for Orca input files in vim
Organization: grimme-lab
Home Page: https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=8590
orca-quantum-chemistry,An ORCA helper in python
User: haozeke
Home Page: https://wailord.xyz
orca-quantum-chemistry,The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Organization: hbar-team
Home Page: https://hbar-team.github.io/SPyCCI/
orca-quantum-chemistry,Visual Studio Code Extension for ORCA inp-files
User: jenskrumsieck
Home Page: https://marketplace.visualstudio.com/items?itemName=JensKrumsieck.orca-input-file
orca-quantum-chemistry,Some ORCA 5.0 scripts i use in my workflow
User: jenskrumsieck
orca-quantum-chemistry,Начало рассчётной химии: Моделирование молекул, Ик-спектры, ММО
User: joolslurkmore
orca-quantum-chemistry,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.
User: lukaswittmann
orca-quantum-chemistry,scalable molecular simulation
Organization: molmod
Home Page: https://molmod.github.io/psiflow/
orca-quantum-chemistry,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
User: mukherjee07
orca-quantum-chemistry,🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
User: niklastiede
orca-quantum-chemistry,ORCA workflow on one workstation (not clusters).
User: nqhq-lou
orca-quantum-chemistry,Creating and submitting ORCA input; processing ORCA output.
User: polyluxus
orca-quantum-chemistry,Python tools for automating routine tasks encountered when running quantum chemistry computations.
Organization: qchasm
Home Page: https://aarontools.readthedocs.io/en/latest/
orca-quantum-chemistry,Plots IR spectra from from ORCA output files
User: radi0sus
orca-quantum-chemistry,Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
User: radi0sus
orca-quantum-chemistry,Plots absorption spectra from from ORCA output files
User: radi0sus
orca-quantum-chemistry,Plots Mößbauer spectra from parameter files or ORCA output files
User: radi0sus
orca-quantum-chemistry,Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
User: radi0sus
orca-quantum-chemistry,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.
User: radi0sus
orca-quantum-chemistry,Sample inputs and notes for the quantum chemistry program Orca
User: raghurama123
orca-quantum-chemistry,Easily submit job inputs to different clusters.
User: schneiderfelipe
orca-quantum-chemistry,🐰 Simple basis set parser for the ORCA quantum chemistry package
User: schneiderfelipe
Home Page: https://github.com/schneiderfelipe/orcabas
orca-quantum-chemistry,A collection of scripts. Mostly computational chemistry.
User: schneiderfelipe
Home Page: https://github.com/schneiderfelipe/scripts
orca-quantum-chemistry,Automatic geometric optimization
User: usu171
Home Page: https://usu171.uk/2023/11/20/autoopt/
orca-quantum-chemistry,xyz animation to molden.input
User: usu171
Home Page: https://usu171.uk/2023/11/20/trj2molden/
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