Paramus Catalog

Brain HPC Orca Casscf

brain_hpc_orca_casscf
requires license Multireference Methods brain orca

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Complete Active Space SCF (CASSCF) calculation

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
basis_set string yes Parameter basis
active_electrons string yes Parameter active_electrons

Examples

CASSCF Multireference Calculation

Performing multireference calculation for systems with strong correlation

Prompt: “Run a CASSCF calculation for my molecule”

brain_hpc_orca_casscf(geometry=xyz_data, charge='0', multiplicity='1', basis='def2-SVP', active_electrons='6')

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
CASSCFCalculationDFTDLPNOMultireferenceNEVPT2ORCAactiveadvanced calculationsbasischargeelectronsgeometrymultiplicityquantum chemistry