Paramus Catalog

Brain HPC Orca Dlpno Ccsd

brain_hpc_orca_dlpno_ccsd
requires license Correlated Methods brain orca

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Domain-based Local Pair Natural Orbital CCSD(T)

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
with_triples string yes Parameter with_triples

Examples

DLPNO-CCSD(T) High-Accuracy Calculation

Computing near-CCSD(T) accuracy for larger molecules efficiently

Prompt: “Run a DLPNO-CCSD(T) calculation for accurate energy”

brain_hpc_orca_dlpno_ccsd(geometry=xyz_data, charge='0', multiplicity='1', basis='cc-pVTZ', with_triples='true')

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
CalculationDFTDLPNO-CCSD(T)High-AccuracyNEVPT2ORCAadvanced calculationsbasisccsdchargedlpnoenergygeometrymultiplicityquantum chemistrytriples