Paramus Catalog

Brain HPC Orca Tddft

brain_hpc_orca_tddft
requires license Electronic Structure brain orca

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Time-dependent DFT excited state calculations

This tool wraps the orca package, which requires a valid third-party license. Availability depends on your Paramus deployment and license entitlements.

Parameters

NameTypeRequiredDescription
geometry string yes Parameter geometry
charge string yes Parameter charge
multiplicity string yes Parameter multiplicity
method string yes Parameter method
basis_set string yes Parameter basis

Examples

Example ORCA-Advanced hpc orca tddft

Predicting UV-Vis absorption and excited state properties

Prompt: “Calculate excited states with TD-DFT”

brain_hpc_orca_advanced_hpc_orca_tddft(input_data=...)

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
DFTDLPNOExampleHOMOLUMONEVPT2ORCAORCA-Advancedadvanced calculationsbandgapbasischargeelectron densitygeometrymolecular orbitalmultiplicityquantum chemistrytddft