RasaYantra Ψ

RasaYantra Ψ Input Builder

Title: Untitled calculation

Software: Gaussian 16

Setup: Energy · DFT / B3LYP · 6-31G(d)

Charge/Mult.: 0 1

Software and calculation title

Select the program for which the input file should be generated.

Quantum chemistry software

Calculation title

Gaussian checkpoint filename

Example: molecule.chk

Additional keywords / Python code

For Gaussian and ORCA, this is added as an advanced software keyword. For PySCF, valid Python code entered here is inserted into the generated script before the calculation is executed. Advanced use only.

Job Type

Choose the principal calculation to perform.

Calculation

Electronic-Structure Method

Select the method family. Additional controls appear automatically where required.

Method family

DFT functional

Available functionals are adjusted automatically for the selected quantum-chemistry software. PySCF includes Microsoft Research Skala 1.1.

General Method Options

Tight SCF convergence Requests tighter SCF convergence. Disable symmetry Adds the program-specific no-symmetry keyword. RIJCOSX ORCA-only approximation for suitable DFT calculations.

Basis Set

Choose a commonly used basis set or enter a custom software-specific basis keyword.

Orbital basis set

Solvation

Leave this disabled for a gas-phase calculation.

Solvation model

Computational Resources

These options only generate resource directives. They do not allocate resources on your computer or HPC system.

Processor cores

Gaussian total memory

Maximum SCF iterations

Molecular Coordinates

Paste Cartesian XYZ coordinates in Ångström. Standard XYZ files containing an atom count and comment line are also accepted.

Molecular Structure

Draw a molecular structure using atoms, bonds, rings, and the periodic table, or continue by entering Cartesian coordinates manually.

Molecular charge

Spin multiplicity

XYZ coordinates (Å)

Format: element symbol followed by X, Y and Z coordinates in Ångström.

↓ Download Input File

Generated Input

Copy the text directly, similar to a code block, or download the generated input file.

Your generated Gaussian, ORCA, or PySCF input file will appear here.

Official Documentation

Advanced calculations can require additional method-specific keywords. Check the official documentation before running production calculations.

Gaussian Support → ORCA 6.1 Manual → ORCA Tutorials → PySCF User Guide → PySCF Quickstart → Skala Documentation → Skala GitHub →

Future Software Support

RasaYantra currently supports Gaussian, ORCA, and PySCF, including generation of PySCF scripts using the Microsoft Research Skala functional. Additional quantum-chemistry packages and more advanced software-specific workflows will be incorporated in future versions.

Q-Chem Molpro Psi4 NWChem OpenMolcas BAGEL

Disclaimer: This utility is provided for general academic, educational, and research purposes only. Generated files are starting templates and may not be appropriate for every molecular system, electronic state, software version, method, basis set, solvent model, or computing environment.

Users must independently verify all keywords, units, molecular charge, spin multiplicity, active spaces, convergence settings, resource requests, and software compatibility before running a calculation.

Use this utility at your own risk. The author accepts no responsibility for failed calculations, incorrect results, loss of data, wasted computational resources, financial loss, research outcomes, or any other loss or damage arising from the use of generated input files.