Paramus Catalog

Brain HPC Orca Population

brain_hpc_orca_population
requires license Population Analysis brain orca

Open in the interactive browser →

Perform population analysis 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 population

Analyzing charge distribution and bonding characteristics

Prompt: “Calculate atomic charges and population analysis”

brain_hpc_orca_advanced_hpc_orca_population(input_data=...)

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
DFTDLPNOExampleHirshfeldMullikenNBONEVPT2ORCAORCA-Advancedadvanced calculationsatomicatomic chargesbasischargecharge distributiongeometrymultiplicitypopulationquantum chemistry