Paramus Catalog

Brain HPC Orca Thermochemistry

brain_hpc_orca_thermochemistry
requires license Thermodynamic Properties brain orca

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Comprehensive thermochemistry analysis

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 thermochemistry

Predicting enthalpy, entropy, and Gibbs free energy at temperature

Prompt: “Calculate thermodynamic properties for my molecule”

brain_hpc_orca_advanced_hpc_orca_thermochemistry(input_data=...)

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
DFTDLPNOExampleGibbs energyNEVPT2ORCAORCA-Advancedadvanced calculationsbasischargeenthalpyentropygeometryheat of formationmultiplicityphase equilibriumquantum chemistrythermochemistry