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SAPT0 Energy Decomposition for the Water Dimer

  • Task ID: chemistry.sapt_water_dimer
  • Domain: chemistry
  • Subdomain: electronic_structure
  • Status: final
  • Benchmark set: seed42 (60 tasks)
  • Tags: sapt, intermolecular, water_dimer, hartree_fock, electronic_structure, perturbation_theory, hydrogen_bonding, pyscf, antisymmetrization, cphf

Runtime and requirements

  • Estimated time: 15-20 minutes
  • Python: >=3.11
  • Packages: pyscf>=2.5, numpy>=1.24, scipy>=1.11, matplotlib>=3.7
  • GPU required: no
  • Network required: yes

Public input and output contract

Inputs

  • dimer.xyz (data): Water dimer geometry at the reference O-O distance (XYZ, 6 atoms)
  • scan_geometries.xyz (data): Multi-frame XYZ of the same dimer at 7 different O-O distances (for the distance-dependence test)
  • config.json (data): Basis set name, scan distance values, accuracy targets, output specification

Outputs

  • analysis.py (code): Agent-generated SAPT0 implementation
  • results/components.npy (data): Shape (4,): [E_elst, E_exch, E_ind, E_disp] at the reference geometry, in kcal/mol
  • results/distance_scan.npy (data): Shape (7, 4): the same four components at each scan distance, in kcal/mol
  • results/total_interaction.npy (data): Shape (): scalar sum of the 4 components at the reference geometry, in kcal/mol
  • results/decomposition_plot.png (figure): Two-panel plot: bar chart of components at the reference geometry + line plot of components vs O-O distance

Public repository files

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Provenance

This task is included in the current seed42 benchmark set at dataset revision f11a199f71fb4b854ac43a1bf548d5df519141a9.

This page is generated only from files tracked in the public ASI-Bench repository at commit f18382f03faf. Submission bundles, run logs, private scoring configuration, and private reference answers are not read by this page generator.