Nitish Kumar Singh
Input Creator · PES Plot · xTB · Conformational Analysis · 3D Visualizer · AutoChemy Web
Input & Script Generator
Theory Type i
Job Type i
Charge, Multiplicity & File
Density Functional
B3LYP for organics · BP86/TPSSh for transition metals · wB97X-D3 for accurate energetics
Selected Theoretical Model
Basis Set
def2-SVP/TZVP are strongly recommended for most ORCA work.
Approximations
Solvent & Properties
Split Basis / Per-Atom Directives
SCF, Geometry & Resources
Restart Files
Saved machine
Manage
Transfer
Run ORCA on your computer
This web app can generate ORCA input and job scripts, but it cannot run ORCA in the browser. To submit and run calculations locally, download the full AutoChemy desktop software.
- Configure machine profiles and generate job scripts here
- Download the script and input from the preview panel
- Run ORCA on your PC or cluster with the desktop app
xTB Quick Preview
⚠ xTB is a semiempirical tight-binding method. Use it for quick screening / geometry pre-check before full DFT.
xTB developed by Prof. Stefan Grimme and coworkers.
Set up local xTB to run calculations from this tab. The browser cannot execute xTB by itself.
Live Log Stream:
xTB output folder: (run a job to see path — project-local external_modules/xtb/xtb_runs/xtb_run_…)
Geometry
Paste or load XYZ, ORCA * xyz … *, ORCA .out coordinates, Gaussian .gjf, or plain atom lines. Formats are auto-normalized on paste.
Input & job script preview
Structure
Potential Energy Plot Maker
Opening PES Plot asks Auto vs Manual. Auto: load ORCA .out files here, then Generate Plot. Manual: type energies in the editor.
Unified species table
Double-click rows or use Edit selected.| Species Name | Type | Plot? | Stoich | Normal Term | Imag Modes | Electronic E (Eh) | Enthalpy (Eh) | Gibbs (Eh) | SP Electronic (Eh) | <S**2> | S**2 Dev | Rel E | Rel G | Rel H |
|---|
Reaction flow diagram
Potential Energy Surface
When you open PES Plot in the sidebar, choose Auto plot (ORCA .out energies) or Manual plot (type levels). Auto workflow: add files, Recompute, then Generate Plot for the full plot window with style, colours, and export.
3D Visualizer
Paste or load an XYZ structure and explore it interactively.
XYZ coordinates
3D view
Drag or swipe to rotate · Pinch or scroll to zoom · Tap atoms in order: 2 = bond length, 3 = angle, 4 = dihedral (tap empty space to clear)
Free & open-source
About AutoChemy
Built for researchers for computational chemistry
AutoChemy helps you create ORCA inputs, build PES plots, and streamline quantum-chemistry workflows in the browser—so you can save time and focus on new ideas and science.
The AutoChemy Team
Saurabh Singh Negi
Output Viewer · DIA · Orbital Creator · ML
Vaibhav Goel
Special Thanks
Thank you for supporting the AutoChemy website development.
Motivated by Science
Built by young researchers to support the scientific community, allowing you to save time and focus on what matters most: new ideas and science.
Never Settle for Less
We are committed to ensuring you never have to compromise on quality or features.
Feedback & Support
We are researchers and learning developers doing our best to improve AutoChemy. If you find bugs, scientific inaccuracies, or unexpected results, please report them so we can fix them for everyone.
Report Bug / Request FeatureShare
AutoChemy is free and open-source. We would be thrilled to see it used in workshops to teach computational chemistry, or to help researchers save valuable time. Please share it with others so they can benefit from it as well!