Paramus Catalog

Brain HPC Orca Dipole

brain_hpc_orca_dipole
requires license Electronic Structure brain orca

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Calculate dipole moment with ORCA

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 dipole

Determining molecular polarity for solubility and reactivity analysis

Prompt: “Calculate the dipole moment of my molecule”

brain_hpc_orca_advanced_hpc_orca_dipole(input_data=...)

Usage notes

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