Paramus Catalog

Brain HPC Orca Nevpt2

brain_hpc_orca_nevpt2
requires license Multireference Methods brain orca

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N-Electron Valence Perturbation Theory (NEVPT2)

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

NEVPT2 Dynamic Correlation

Adding dynamic correlation to CASSCF for accurate excited states

Prompt: “Run a NEVPT2 calculation for dynamic correlation”

brain_hpc_orca_nevpt2(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
CorrelationDFTDLPNODynamicactiveadvanced calculationsbasiscalculationchargeelectronsgeometrymultiplicitynevpt2orcaquantum chemistry