Quantum Chemistry 260

Electronic-structure methods — energies, geometries, and properties from first principles.

260 deterministic tools in this category.

• Brain AI Aimnet2 Acceptable Ranges

  brain_ai_aimnet2_acceptable_ranges

  Get acceptable input ranges for AIMNet2 predictions including supported elements, molecule sizes, charge states, and other constraints.

  verified AIMNet2 - Capabilities & Metadata

• Brain AI Aimnet2 Batch Predict

  brain_ai_aimnet2_batch_predict

  Predict energies and properties for multiple molecules in a single batch using AIMNet2. More efficient than individual predictions for large sets.

  verified AIMNet2 - Prediction & Inference

• Brain AI Aimnet2 Capabilities

  brain_ai_aimnet2_capabilities

  Get AIMNet2 capabilities including supported elements, property types (energy, forces, charges), accuracy benchmarks, and computational limits.

  verified AIMNet2 - Capabilities & Metadata

• Brain AI Aimnet2 Citation

  brain_ai_aimnet2_citation

  Get citation information for AIMNet2. Returns BibTeX entries and references for proper academic attribution when using AIMNet2 predictions in publications.

  verified AIMNet2 - Capabilities & Metadata

• Brain AI Aimnet2 Docker Start

  brain_ai_aimnet2_docker_start

  Start the AIMNet2 Docker container on the BRAIN platform. Launches the neural network potential inference service.

  verified AIMNet2 - Service Lifecycle

• Brain AI Aimnet2 Docker Status

  brain_ai_aimnet2_docker_status

  Get the current status of the AIMNet2 Docker container including uptime, resource usage, and health.

  verified AIMNet2 - Service Lifecycle

• Brain AI Aimnet2 Docker Stop

  brain_ai_aimnet2_docker_stop

  Stop the AIMNet2 Docker container on the BRAIN platform. Shuts down the inference service gracefully.

  verified AIMNet2 - Service Lifecycle

• Brain AI Aimnet2 Info

  brain_ai_aimnet2_info

  Get AIMNet2 service information, status, and availability. AIMNet2 is a neural network interatomic potential for fast and accurate molecular energy, force, and property predictions.

  verified AIMNet2 - Service Lifecycle

• Brain AI Aimnet2 Methods

  brain_ai_aimnet2_methods

  List all available methods and endpoints on the AIMNet2 service. Returns the complete API surface including prediction, optimization, and utility methods.

  verified AIMNet2 - Service Lifecycle

• Brain AI Aimnet2 Optimize

  brain_ai_aimnet2_optimize

  Optimize molecular geometry using AIMNet2 neural network potential. Performs energy minimization to find the lowest-energy conformation.

  verified AIMNet2 - Capabilities & Metadata

• Brain AI Aimnet2 Predict Energy

  brain_ai_aimnet2_predict_energy

  Predict molecular energy and forces using AIMNet2 neural network potential. Accepts SMILES, molecule shortcut, or XYZ coordinates.

  verified AIMNet2 - Prediction & Inference

• Brain AI Aimnet2 Predict Molecule

  brain_ai_aimnet2_predict_molecule

  Predict comprehensive molecular properties using AIMNet2 including energy, forces, charges, and dipole moment from a SMILES string.

  verified AIMNet2 - Prediction & Inference

• Brain AI Aimnet2 Predict Xyz

  brain_ai_aimnet2_predict_xyz

  Predict energy and forces from XYZ coordinates using AIMNet2. Accepts XYZ string or molecule shortcut.

  verified AIMNet2 - Prediction & Inference

• Brain AI Aimnet2 Version

  brain_ai_aimnet2_version

  Get AIMNet2 model version, build information, and supported model variants.

  verified AIMNet2 - Service Lifecycle

• Brain HPC Ase Capabilities

  brain_hpc_ase_capabilities

  Get ASE capabilities and supported features.

  verified Molecular Modeling

• Brain HPC Ase Info

  brain_hpc_ase_info

  Get ASE model information (Layer 3).

  verified Molecular Modeling

• Brain HPC Ase MD

  brain_hpc_ase_md

  ASE molecular dynamics simulation.

  verified Molecular Dynamics

• Brain HPC Ase Methods

  brain_hpc_ase_methods

  List all available ASE methods with descriptions.

  verified Molecular Modeling

• Brain HPC Ase Neb

  brain_hpc_ase_neb

  Nudged Elastic Band (NEB) calculation for reaction paths.

  verified Reaction Paths

• Brain HPC Ase Optimize

  brain_hpc_ase_optimize

  ASE geometry optimization.

  verified Geometry Optimization

• Brain HPC Ase Single Point

  brain_hpc_ase_single_point

  Run an ASE single-point energy calculation. Computes energy, forces, and stress using the specified calculator (EMT, LJ, Morse, or external DFT).

  verified Electronic Structure

• Brain HPC Ase Version

  brain_hpc_ase_version

  Get ASE version information from BRAIN HPC platform.

  verified Molecular Modeling

• Brain HPC Ase Vibrations

  brain_hpc_ase_vibrations

  ASE vibrational analysis (phonons).

  verified Electronic Structure

• Brain HPC Cp2k Capabilities

  brain_hpc_cp2k_capabilities

  Get CP2K capabilities and supported features

  verified Electronic Structure

• Brain HPC Cp2k Changelog

  brain_hpc_cp2k_changelog

  Get CP2K module version history and changes

  verified Electronic Structure

• Brain HPC Cp2k Info

  brain_hpc_cp2k_info

  Get CP2K module information and capabilities

  verified Electronic Structure

• Brain HPC Cp2k Kernel Execute

  brain_hpc_cp2k_kernel_execute

  Execute command in CP2K shell session

  verified Electronic Structure

• Brain HPC Cp2k Kernel List

  brain_hpc_cp2k_kernel_list

  List active CP2K shell sessions

  verified Electronic Structure

• Brain HPC Cp2k Kernel Start

  brain_hpc_cp2k_kernel_start

  Start interactive shell session in CP2K Docker container

  verified Electronic Structure

• Brain HPC Cp2k Kernel Stop

  brain_hpc_cp2k_kernel_stop

  Stop CP2K shell session

  verified Electronic Structure

• Brain HPC Cp2k Methods

  brain_hpc_cp2k_methods

  Get list of available CP2K RPC methods

  verified Electronic Structure

• Brain HPC Cp2k Version

  brain_hpc_cp2k_version

  Get CP2K program version from Docker container

  verified Electronic Structure

• Brain HPC Gamess Capabilities

  brain_hpc_gamess_capabilities

  Get GAMESS capabilities and supported features

  requires license Electronic Structure

• Brain HPC Gamess Changelog

  brain_hpc_gamess_changelog

  Get GAMESS module version history and changes

  requires license Electronic Structure

• Brain HPC Gamess Energy

  brain_hpc_gamess_energy

  Single-point energy calculation with GAMESS.

  requires license GAMESS

• Brain HPC Gamess Hessian

  brain_hpc_gamess_hessian

  Hessian/frequency calculation with GAMESS.

  requires license GAMESS

• Brain HPC Gamess Info

  brain_hpc_gamess_info

  Get GAMESS module information and capabilities

  requires license Electronic Structure

• Brain HPC Gamess Kernel Execute

  brain_hpc_gamess_kernel_execute

  Execute command in GAMESS shell session

  requires license Electronic Structure

• Brain HPC Gamess Kernel List

  brain_hpc_gamess_kernel_list

  List active GAMESS shell sessions

  requires license Electronic Structure

• Brain HPC Gamess Kernel Start

  brain_hpc_gamess_kernel_start

  Start interactive shell session in GAMESS Docker container

  requires license Electronic Structure

• Brain HPC Gamess Kernel Stop

  brain_hpc_gamess_kernel_stop

  Stop GAMESS shell session

  requires license Electronic Structure

• Brain HPC Gamess Methods

  brain_hpc_gamess_methods

  Get list of available GAMESS RPC methods

  requires license Electronic Structure

• Brain HPC Gamess Mp2

  brain_hpc_gamess_mp2

  MP2 perturbation theory calculation with GAMESS.

  requires license GAMESS

• Brain HPC Gamess Optimize

  brain_hpc_gamess_optimize

  Geometry optimization with GAMESS.

  requires license GAMESS

• Brain HPC Gamess Version

  brain_hpc_gamess_version

  Get GAMESS program version from Docker container

  requires license Electronic Structure

• Brain HPC Mopac Am1 Optimization

  brain_hpc_mopac_am1_optimization

  MOPAC Am1 optimization.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Am1 Single Point

  brain_hpc_mopac_am1_single_point

  MOPAC Am1 single point.

  preview MOPAC - Single Point

• Brain HPC Mopac Capabilities

  brain_hpc_mopac_capabilities

  Get MOPAC capabilities and supported features.

  verified Semi-Empirical Methods

• Brain HPC Mopac Cosmo

  brain_hpc_mopac_cosmo

  MOPAC Cosmo.

  preview MOPAC - Properties

• Brain HPC Mopac Cosmo Optimization

  brain_hpc_mopac_cosmo_optimization

  MOPAC Cosmo optimization.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Dipole

  brain_hpc_mopac_dipole

  MOPAC Dipole.

  preview MOPAC - Properties

• Brain HPC Mopac Frequencies

  brain_hpc_mopac_frequencies

  MOPAC vibrational frequency calculation.

  verified Vibrational Analysis

• Brain HPC Mopac Info

  brain_hpc_mopac_info

  Get MOPAC capabilities

  verified Semi-Empirical Methods

• Brain HPC Mopac Irc Path

  brain_hpc_mopac_irc_path

  MOPAC Irc path.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Methods

  brain_hpc_mopac_methods

  List all available MOPAC methods with descriptions.

  verified Semi-Empirical Methods

• Brain HPC Mopac Mndo Single Point

  brain_hpc_mopac_mndo_single_point

  MOPAC Mndo single point.

  preview MOPAC - Single Point

• Brain HPC Mopac Mozyme

  brain_hpc_mopac_mozyme

  MOPAC Mozyme.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Optimize

  brain_hpc_mopac_optimize

  MOPAC geometry optimization.

  verified Geometry Optimization

• Brain HPC Mopac Pm3 Single Point

  brain_hpc_mopac_pm3_single_point

  MOPAC Pm3 single point.

  preview MOPAC - Single Point

• Brain HPC Mopac Pm6 Frequencies

  brain_hpc_mopac_pm6_frequencies

  MOPAC Pm6 frequencies.

  preview MOPAC - Properties

• Brain HPC Mopac Pm6 Optimization

  brain_hpc_mopac_pm6_optimization

  MOPAC Pm6 optimization.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Pm6 Single Point

  brain_hpc_mopac_pm6_single_point

  MOPAC Pm6 single point.

  preview MOPAC - Single Point

• Brain HPC Mopac Pm7 Frequencies

  brain_hpc_mopac_pm7_frequencies

  MOPAC Pm7 frequencies.

  preview MOPAC - Properties

• Brain HPC Mopac Pm7 Optimization

  brain_hpc_mopac_pm7_optimization

  MOPAC Pm7 optimization.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Pm7 Single Point

  brain_hpc_mopac_pm7_single_point

  MOPAC Pm7 single point.

  preview MOPAC - Single Point

• Brain HPC Mopac Rm1 Single Point

  brain_hpc_mopac_rm1_single_point

  MOPAC Rm1 single point.

  preview MOPAC - Single Point

• Brain HPC Mopac Single Point

  brain_hpc_mopac_single_point

  Run a MOPAC single-point energy calculation. Computes heat of formation, electronic energy, and molecular properties using semi-empirical quantum methods.

  verified Single Point Energy

• Brain HPC Mopac Thermo

  brain_hpc_mopac_thermo

  MOPAC thermochemistry analysis.

  verified Thermodynamic Properties

• Brain HPC Mopac Thermochemistry

  brain_hpc_mopac_thermochemistry

  Calculate MOPAC thermochemistry

  verified Semi-Empirical Methods

• Brain HPC Mopac Ts Search

  brain_hpc_mopac_ts_search

  MOPAC Ts search.

  preview MOPAC - Optimization & TS

• Brain HPC Mopac Version

  brain_hpc_mopac_version

  Get MOPAC version information from BRAIN HPC platform.

  verified Semi-Empirical Methods

• Brain HPC Multiwfn Aim

  brain_hpc_multiwfn_aim

  Run Multiwfn Atoms in Molecules (AIM) topological analysis. Finds bond critical points, ring critical points, and characterizes chemical bonding through electron density topology.

  verified Electronic Structure

• Brain HPC Multiwfn Bond Order

  brain_hpc_multiwfn_bond_order

  Get comprehensive usage guide for Multiwfn bond order analysis.

  preview Multiwfn

• Brain HPC Multiwfn Changelog

  brain_hpc_multiwfn_changelog

  Get Multiwfn module version history and changes.

  verified Wavefunction Analysis

• Brain HPC Multiwfn Charge Transfer

  brain_hpc_multiwfn_charge_transfer

  Analyze charge transfer character of electronic excitations.

  verified Charge Transfer

• Brain HPC Multiwfn Comprehensive

  brain_hpc_multiwfn_comprehensive

  Perform comprehensive wavefunction analysis workflow.

  verified Comprehensive Analysis

• Brain HPC Multiwfn Hirshfeld

  brain_hpc_multiwfn_hirshfeld

  Hirshfeld population analysis partitions the molecular electron density into atomic contributions using a stockholder scheme. Each atom's share is proportional to its free-atom density. Produces chemically intuitive charges that are less basis-set dependent than Mulliken.

  verified Population Analysis

• Brain HPC Multiwfn Homo Lumo Gap

  brain_hpc_multiwfn_homo_lumo_gap

  Calculate HOMO-LUMO energy gap and related orbital energies.

  verified Orbital Energies

• Brain HPC Multiwfn Igm

  brain_hpc_multiwfn_igm

  Perform Independent Gradient Model (IGM) analysis.

  verified Weak Interactions

• Brain HPC Multiwfn Igmh

  brain_hpc_multiwfn_igmh

  Perform IGM analysis with hydrogen bond emphasis (IGMH).

  verified Weak Interactions

• Brain HPC Multiwfn Info

  brain_hpc_multiwfn_info

  Get Multiwfn module information and capabilities.

  verified Wavefunction Analysis

• Brain HPC Multiwfn IR Spectrum

  brain_hpc_multiwfn_ir_spectrum

  Calculate IR (infrared) spectrum from vibrational frequencies.

  verified Spectroscopy

• Brain HPC Multiwfn Kernel Execute

  brain_hpc_multiwfn_kernel_execute

  Execute command in Multiwfn shell REPL session (v1.6.0).

  verified Wavefunction Analysis

• Brain HPC Multiwfn Kernel List

  brain_hpc_multiwfn_kernel_list

  List active Multiwfn shell REPL sessions (v1.6.0)

  verified Wavefunction Analysis

• Brain HPC Multiwfn Kernel Start

  brain_hpc_multiwfn_kernel_start

  Start interactive shell REPL session in Multiwfn Docker container (v1.6.0).

  verified Wavefunction Analysis

• Brain HPC Multiwfn Kernel Stop

  brain_hpc_multiwfn_kernel_stop

  Stop Multiwfn shell REPL session (v1.6.0).

  verified Wavefunction Analysis

• Brain HPC Multiwfn Mayer

  brain_hpc_multiwfn_mayer

  Perform Mayer bond order analysis on a wavefunction.

  verified Population Analysis

• Brain HPC Multiwfn Methods

  brain_hpc_multiwfn_methods

  Get list of available Multiwfn methods.

  verified Wavefunction Analysis

• Brain HPC Multiwfn Mulliken

  brain_hpc_multiwfn_mulliken

  Perform Mulliken population analysis on a wavefunction.

  verified Population Analysis

• Brain HPC Multiwfn Nbo

  brain_hpc_multiwfn_nbo

  Natural Bond Orbital (NBO) analysis.

  verified Calculations

• Brain HPC Multiwfn Nci

  brain_hpc_multiwfn_nci

  Perform Non-Covalent Interactions (NCI) analysis.

  verified Weak Interactions

• Brain HPC Multiwfn Nto

  brain_hpc_multiwfn_nto

  Perform Natural Transition Orbital (NTO) analysis for excited states.

  verified Excited State Analysis

• Brain HPC Multiwfn Orbital Mulliken

  brain_hpc_multiwfn_orbital_mulliken

  Perform Mulliken analysis on molecular orbitals.

  verified Population Analysis

• Brain HPC Multiwfn Orbital Nao

  brain_hpc_multiwfn_orbital_nao

  Perform Natural Atomic Orbital (NAO) analysis on molecular orbitals.

  verified Population Analysis

• Brain HPC Multiwfn Population

  brain_hpc_multiwfn_population

  Get comprehensive usage guide for Multiwfn population analysis.

  preview Multiwfn

• Brain HPC Multiwfn Uvvis Spectrum

  brain_hpc_multiwfn_uvvis_spectrum

  Calculate UV-Vis absorption spectrum from excited state data.

  verified Spectroscopy

• Brain HPC Multiwfn Version

  brain_hpc_multiwfn_version

  Get Multiwfn program version from Docker container (v1.5.0)

  verified Wavefunction Analysis

• Brain HPC Multiwfn Wiberg

  brain_hpc_multiwfn_wiberg

  Perform Wiberg bond order analysis on a wavefunction.

  verified Population Analysis

• Brain HPC Nwchem Capabilities

  brain_hpc_nwchem_capabilities

  Get NWChem capabilities and supported features

  verified Electronic Structure

• Brain HPC Nwchem Ccsd

  brain_hpc_nwchem_ccsd

  Coupled cluster CCSD/CCSD(T) calculation with NWChem.

  preview NWChem

• Brain HPC Nwchem Changelog

  brain_hpc_nwchem_changelog

  Get NWChem module version history and changes

  verified Electronic Structure

• Brain HPC Nwchem DFT

  brain_hpc_nwchem_dft

  DFT calculation with NWChem.

  preview NWChem

• Brain HPC Nwchem Info

  brain_hpc_nwchem_info

  Get NWChem module information and capabilities

  verified Electronic Structure

• Brain HPC Nwchem Kernel Execute

  brain_hpc_nwchem_kernel_execute

  Execute command in NWChem shell session

  verified Electronic Structure

• Brain HPC Nwchem Kernel List

  brain_hpc_nwchem_kernel_list

  List active NWChem shell sessions

  verified Electronic Structure

• Brain HPC Nwchem Kernel Start

  brain_hpc_nwchem_kernel_start

  Start interactive shell session in NWChem Docker container

  verified Electronic Structure

• Brain HPC Nwchem Kernel Stop

  brain_hpc_nwchem_kernel_stop

  Stop NWChem shell session

  verified Electronic Structure

• Brain HPC Nwchem Methods

  brain_hpc_nwchem_methods

  Get list of available NWChem RPC methods

  verified Electronic Structure

• Brain HPC Nwchem Mp2

  brain_hpc_nwchem_mp2

  MP2 perturbation theory calculation with NWChem.

  preview NWChem

• Brain HPC Nwchem Scf

  brain_hpc_nwchem_scf

  Hartree-Fock SCF calculation with NWChem.

  preview NWChem

• Brain HPC Nwchem Version

  brain_hpc_nwchem_version

  Get NWChem program version from Docker container

  verified Electronic Structure

• Brain HPC Orca Acceptable Ranges

  brain_hpc_orca_acceptable_ranges

  Get ORCA acceptable parameter ranges for valid calculations.

  requires license Electronic Structure

• Brain HPC Orca Bsse

  brain_hpc_orca_bsse

  Calculate BSSE correction using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Capabilities

  brain_hpc_orca_capabilities

  Get ORCA capabilities

  verified ORCA

• Brain HPC Orca Casscf

  brain_hpc_orca_casscf

  Complete Active Space SCF (CASSCF) calculation

  requires license Multireference Methods

• Brain HPC Orca Changelog

  brain_hpc_orca_changelog

  Get ORCA module version history and changes.

  requires license Electronic Structure

• Brain HPC Orca Ci Opt

  brain_hpc_orca_ci_opt

  Conical intersection (CI) optimization

  requires license Transition States

• Brain HPC Orca Citation

  brain_hpc_orca_citation

  Get ORCA citation information for academic publications.

  requires license Electronic Structure

• Brain HPC Orca Compound

  brain_hpc_orca_compound

  Compound job with multiple calculation steps

  requires license Advanced Workflows

• Brain HPC Orca Comprehensive

  brain_hpc_orca_comprehensive

  Run ORCA comprehensive workflow: single point + geometry optimization + frequency analysis. Complete computational chemistry workflow in one call.

  requires license Comprehensive Workflow

• Brain HPC Orca Constrained Opt

  brain_hpc_orca_constrained_opt

  Optimize geometry with constraints using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Dipole

  brain_hpc_orca_dipole

  Calculate dipole moment with ORCA

  requires license Electronic Structure

• Brain HPC Orca Dkh

  brain_hpc_orca_dkh

  Calculate DKH relativistic energy using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Dlpno Ccsd

  brain_hpc_orca_dlpno_ccsd

  Domain-based Local Pair Natural Orbital CCSD(T)

  requires license Correlated Methods

• Brain HPC Orca Double Hybrid

  brain_hpc_orca_double_hybrid

  Calculate double-hybrid DFT energy using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Ecd

  brain_hpc_orca_ecd

  Calculate ECD spectrum using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Eda

  brain_hpc_orca_eda

  Calculate energy decomposition analysis using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Epr

  brain_hpc_orca_epr

  Calculate EPR parameters using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Excited Gradient

  brain_hpc_orca_excited_gradient

  Calculate excited state gradient using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Excited Opt

  brain_hpc_orca_excited_opt

  Optimize excited state geometry using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Fic Mrci

  brain_hpc_orca_fic_mrci

  Calculate FIC-MRCI energy using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Fod

  brain_hpc_orca_fod

  Calculate FOD analysis using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Frequency

  brain_hpc_orca_frequency

  Run ORCA vibrational frequency analysis. Calculates normal modes, IR intensities, and thermochemical properties (ZPE, enthalpy, entropy, Gibbs free energy).

  requires license Vibrational Analysis

• Brain HPC Orca Frequency Submit

  brain_hpc_orca_frequency_submit

  Submit async frequency calculation with ORCA.

  requires license Calculations

• Brain HPC Orca Goat

  brain_hpc_orca_goat

  Geometry Optimization with Automated Techniques (GOAT)

  requires license Advanced Workflows

• Brain HPC Orca History

  brain_hpc_orca_history

  Get ORCA prediction history and past calculations.

  requires license Electronic Structure

• Brain HPC Orca Ic Mrcc

  brain_hpc_orca_ic_mrcc

  Calculate IC-MRCC energy using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Info

  brain_hpc_orca_info

  Get ORCA module information including version, capabilities, available methods, and Docker container status.

  requires license Electronic Structure

• Brain HPC Orca Irc

  brain_hpc_orca_irc

  Intrinsic reaction coordinate (IRC) calculation

  requires license Reaction Paths

• Brain HPC Orca Kernel Execute

  brain_hpc_orca_kernel_execute

  Execute a command in an active ORCA shell session.

  requires license Electronic Structure

• Brain HPC Orca Kernel List

  brain_hpc_orca_kernel_list

  List all active ORCA shell sessions with their status.

  requires license Electronic Structure

• Brain HPC Orca Kernel Start

  brain_hpc_orca_kernel_start

  Start an interactive shell session in the ORCA Docker container for direct command-line access.

  requires license Electronic Structure

• Brain HPC Orca Kernel Stop

  brain_hpc_orca_kernel_stop

  Stop an active ORCA shell session and release container resources.

  requires license Electronic Structure

• Brain HPC Orca Local Cc

  brain_hpc_orca_local_cc

  Calculate local coupled-cluster energy using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca MD

  brain_hpc_orca_md

  Run molecular dynamics using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Mecp

  brain_hpc_orca_mecp

  Minimum energy crossing point (MECP) between two states

  requires license Transition States

• Brain HPC Orca Methods

  brain_hpc_orca_methods

  Get list of available ORCA RPC methods.

  requires license Electronic Structure

• Brain HPC Orca Mossbauer

  brain_hpc_orca_mossbauer

  Calculate Mossbauer parameters using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Mp2

  brain_hpc_orca_mp2

  Møller-Plesset 2nd order perturbation theory (MP2)

  requires license Correlated Methods

• Brain HPC Orca Nbo

  brain_hpc_orca_nbo

  Calculate NBO analysis using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Neb

  brain_hpc_orca_neb

  Nudged elastic band (NEB) reaction path optimization

  requires license Reaction Paths

• Brain HPC Orca Neb Ts

  brain_hpc_orca_neb_ts

  NEB with transition state optimization at the saddle point

  requires license Reaction Paths

• Brain HPC Orca Nevpt2

  brain_hpc_orca_nevpt2

  N-Electron Valence Perturbation Theory (NEVPT2)

  requires license Multireference Methods

• Brain HPC Orca NMR

  brain_hpc_orca_nmr

  Calculate NMR chemical shifts using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Optimize

  brain_hpc_orca_optimize

  Run ORCA geometry optimization. Finds the minimum energy molecular structure using gradient-based optimization with various QM methods.

  requires license Geometry Optimization

• Brain HPC Orca Optimize Submit

  brain_hpc_orca_optimize_submit

  Submit async geometry optimization with ORCA.

  requires license Calculations

• Brain HPC Orca Performance

  brain_hpc_orca_performance

  Get ORCA performance metrics including execution times and resource usage.

  requires license Electronic Structure

• Brain HPC Orca Polarizability

  brain_hpc_orca_polarizability

  Calculate polarizability using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Population

  brain_hpc_orca_population

  Perform population analysis with ORCA

  requires license Population Analysis

• Brain HPC Orca Qmmm

  brain_hpc_orca_qmmm

  Run QM/MM calculation using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Raman

  brain_hpc_orca_raman

  Calculate Raman spectrum using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Rttddft

  brain_hpc_orca_rttddft

  Run RT-TDDFT dynamics using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Scan

  brain_hpc_orca_scan

  Potential energy surface scan with ORCA

  requires license Potential Energy Surface

• Brain HPC Orca Single Point

  brain_hpc_orca_single_point

  Run ORCA single point energy calculation. Computes electronic energy, molecular orbitals, and properties at a fixed geometry using DFT, HF, MP2, or CCSD methods.

  requires license Single Point Energy

• Brain HPC Orca Single Point Submit

  brain_hpc_orca_single_point_submit

  Submit async single-point energy calculation with ORCA.

  requires license Calculations

• Brain HPC Orca Solvation

  brain_hpc_orca_solvation

  Solvation model calculation

  requires license Solvation Models

• Brain HPC Orca Solvator

  brain_hpc_orca_solvator

  Automatic solvation setup and calculation

  requires license Solvation Models

• Brain HPC Orca Spin Spin Coupling

  brain_hpc_orca_spin_spin_coupling

  Calculate spin-spin coupling constants using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Stability

  brain_hpc_orca_stability

  Calculate wavefunction stability using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Tddft

  brain_hpc_orca_tddft

  Time-dependent DFT excited state calculations

  requires license Electronic Structure

• Brain HPC Orca Thermochemistry

  brain_hpc_orca_thermochemistry

  Comprehensive thermochemistry analysis

  requires license Thermodynamic Properties

• Brain HPC Orca Ts

  brain_hpc_orca_ts

  Transition state optimization

  requires license Transition States

• Brain HPC Orca Vcd

  brain_hpc_orca_vcd

  Calculate VCD spectrum using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Version

  brain_hpc_orca_version

  Get ORCA program version from the Docker container.

  requires license Electronic Structure

• Brain HPC Orca Xas

  brain_hpc_orca_xas

  Calculate XAS spectrum using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Xes

  brain_hpc_orca_xes

  Calculate XES spectrum using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Orca Zora

  brain_hpc_orca_zora

  Calculate ZORA relativistic energy using ORCA (Layer 3).

  requires license Calculations

• Brain HPC Psi4 Acceptable Ranges

  brain_hpc_psi4_acceptable_ranges

  Get PSI4 validated input ranges.

  verified Electronic Structure

• Brain HPC Psi4 Changelog

  brain_hpc_psi4_changelog

  Get PSI4 RPC changelog from CHANGELOG.json.

  verified Electronic Structure

• Brain HPC Psi4 Citation

  brain_hpc_psi4_citation

  Get PSI4 citation information.

  verified Electronic Structure

• Brain HPC Psi4 Comprehensive

  brain_hpc_psi4_comprehensive

  Run PSI4 comprehensive analysis workflow (Layer 4).

  verified Comprehensive Workflow

• Brain HPC Psi4 Frequency

  brain_hpc_psi4_frequency

  Run PSI4 vibrational frequency analysis (Layer 3).

  verified Vibrational Analysis

• Brain HPC Psi4 History

  brain_hpc_psi4_history

  Get PSI4 prediction history.

  verified Electronic Structure

• Brain HPC Psi4 Info

  brain_hpc_psi4_info

  Get PSI4 module information including version, capabilities, available methods, and Docker container status.

  preview Electronic Structure

• Brain HPC Psi4 Kernel Execute

  brain_hpc_psi4_kernel_execute

  Execute Python code in PSI4 REPL session (v1.7).

  verified Electronic Structure

• Brain HPC Psi4 Kernel List

  brain_hpc_psi4_kernel_list

  List active PSI4 REPL sessions (v1.7)

  verified Electronic Structure

• Brain HPC Psi4 Kernel Start

  brain_hpc_psi4_kernel_start

  Start interactive Python REPL session in PSI4 Docker container (v1.7).

  verified Electronic Structure

• Brain HPC Psi4 Kernel Stop

  brain_hpc_psi4_kernel_stop

  Stop PSI4 REPL session (v1.7).

  verified Electronic Structure

• Brain HPC Psi4 Methods

  brain_hpc_psi4_methods

  Get PSI4 RPC methods inventory (Layer 5).

  verified Electronic Structure

• Brain HPC Psi4 Optimize

  brain_hpc_psi4_optimize

  Run PSI4 geometry optimization (Layer 3).

  verified Geometry Optimization

• Brain HPC Psi4 Performance

  brain_hpc_psi4_performance

  Get PSI4 prediction performance analytics.

  verified Electronic Structure

• Brain HPC Psi4 Single Point

  brain_hpc_psi4_single_point

  Run PSI4 single point energy calculation (Layer 3).

  verified Single Point Energy

• Brain HPC Psi4 Version

  brain_hpc_psi4_version

  Get PSI4 program version from Docker container (v1.6)

  verified Electronic Structure

• Brain HPC Pyscf B3lyp

  brain_hpc_pyscf_b3lyp

  PYSCF B3lyp.

  preview PySCF - DFT Functionals

• Brain HPC Pyscf Camb3lyp

  brain_hpc_pyscf_camb3lyp

  PYSCF Camb3lyp.

  preview PySCF - DFT Functionals

• Brain HPC Pyscf Capabilities

  brain_hpc_pyscf_capabilities

  Get PySCF capabilities and supported features.

  verified Electronic Structure

• Brain HPC Pyscf Casci

  brain_hpc_pyscf_casci

  PYSCF Casci.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Casscf

  brain_hpc_pyscf_casscf

  Complete Active Space Self-Consistent Field (CASSCF) calculation.

  verified Electronic Structure

• Brain HPC Pyscf Ccsd

  brain_hpc_pyscf_ccsd

  Coupled Cluster Singles and Doubles (CCSD) calculation.

  verified Electronic Structure

• Brain HPC Pyscf Ccsdt

  brain_hpc_pyscf_ccsdt

  PYSCF Ccsdt.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Cisd

  brain_hpc_pyscf_cisd

  PYSCF Cisd.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Dfmp2

  brain_hpc_pyscf_dfmp2

  PYSCF Dfmp2.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf DFT

  brain_hpc_pyscf_dft

  Run a PySCF Density Functional Theory (DFT) calculation. Computes electronic energy, orbital energies, and molecular properties using a chosen exchange-correlation functional.

  verified Electronic Structure

• Brain HPC Pyscf Dipole

  brain_hpc_pyscf_dipole

  PYSCF Dipole.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Eomccsd

  brain_hpc_pyscf_eomccsd

  PYSCF Eomccsd.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Fci

  brain_hpc_pyscf_fci

  PYSCF Fci.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Frequencies

  brain_hpc_pyscf_frequencies

  PYSCF Frequencies.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Geomopt

  brain_hpc_pyscf_geomopt

  Run PySCF geometry optimization (Layer 3).

  preview PySCF - SCF & Geometry

• Brain HPC Pyscf Info

  brain_hpc_pyscf_info

  Get PySCF module information including version, capabilities, and available methods.

  preview Electronic Structure

• Brain HPC Pyscf Lowdin

  brain_hpc_pyscf_lowdin

  PYSCF Lowdin.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf M062x

  brain_hpc_pyscf_m062x

  PYSCF M062x.

  preview PySCF - DFT Functionals

• Brain HPC Pyscf Methods

  brain_hpc_pyscf_methods

  List all available PySCF methods with descriptions.

  verified Electronic Structure

• Brain HPC Pyscf Mp2

  brain_hpc_pyscf_mp2

  Run a PySCF MP2 calculation. Computes second-order perturbation theory correlation energy on top of a Hartree-Fock reference for improved energetics.

  verified Electronic Structure

• Brain HPC Pyscf Mulliken

  brain_hpc_pyscf_mulliken

  PYSCF Mulliken.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Nbo

  brain_hpc_pyscf_nbo

  PYSCF Nbo.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Nevpt2

  brain_hpc_pyscf_nevpt2

  PYSCF Nevpt2.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf NMR

  brain_hpc_pyscf_nmr

  PYSCF Nmr.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Optimize

  brain_hpc_pyscf_optimize

  Geometry optimization using PySCF.

  verified Geometry Optimization

• Brain HPC Pyscf Pbe

  brain_hpc_pyscf_pbe

  PYSCF Pbe.

  preview PySCF - DFT Functionals

• Brain HPC Pyscf Pbe0

  brain_hpc_pyscf_pbe0

  PYSCF Pbe0.

  preview PySCF - DFT Functionals

• Brain HPC Pyscf Pcm

  brain_hpc_pyscf_pcm

  PYSCF Pcm.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Polarizability

  brain_hpc_pyscf_polarizability

  PYSCF Polarizability.

  preview PySCF - Properties & Analysis

• Brain HPC Pyscf Rhf

  brain_hpc_pyscf_rhf

  Run a PySCF Restricted Hartree-Fock (RHF) calculation. Computes SCF wavefunction, total energy, orbital energies (HOMO/LUMO), and molecular orbital coefficients.

  verified Electronic Structure

• Brain HPC Pyscf Rohf

  brain_hpc_pyscf_rohf

  PYSCF Rohf.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Scsmp2

  brain_hpc_pyscf_scsmp2

  PYSCF Scsmp2.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Soscf

  brain_hpc_pyscf_soscf

  PYSCF Soscf.

  preview PySCF - SCF & Geometry

• Brain HPC Pyscf Tddft

  brain_hpc_pyscf_tddft

  Time-Dependent Density Functional Theory (TDDFT) calculation.

  verified Electronic Structure

• Brain HPC Pyscf Uhf

  brain_hpc_pyscf_uhf

  PYSCF Uhf.

  preview PySCF - Wavefunction Methods

• Brain HPC Pyscf Version

  brain_hpc_pyscf_version

  Get PySCF version information from BRAIN HPC platform.

  verified Electronic Structure

• Brain HPC Pyscf Wb97xd

  brain_hpc_pyscf_wb97xd

  PYSCF Wb97xd.

  preview PySCF - DFT Functionals

• Brain HPC Xtb Analysis Info

  brain_hpc_xtb_analysis_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Categories

  brain_hpc_xtb_categories

  List xTB calculation categories

  verified Semi-Empirical Methods

• Brain HPC Xtb Conformers Info

  brain_hpc_xtb_conformers_info

  [info-only, does not execute] Documentation

  preview XTB - Dynamics & Conformers

• Brain HPC Xtb Dipole Info

  brain_hpc_xtb_dipole_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Dynamics Info

  brain_hpc_xtb_dynamics_info

  [info-only, does not execute] Documentation

  preview XTB - Dynamics & Conformers

• Brain HPC Xtb Frequency

  brain_hpc_xtb_frequency

  XTB vibrational frequency analysis.

  verified Vibrational Analysis

• Brain HPC Xtb Functions

  brain_hpc_xtb_functions

  List available xTB functions

  verified Semi-Empirical Methods

• Brain HPC Xtb Hessian

  brain_hpc_xtb_hessian

  XTB Hessian/frequency calculation.

  verified Calculations

• Brain HPC Xtb Info

  brain_hpc_xtb_info

  Get xTB module information including version, capabilities, and available methods.

  preview Semi-Empirical Methods

• Brain HPC Xtb Interactions Info

  brain_hpc_xtb_interactions_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb MD

  brain_hpc_xtb_md

  XTB molecular dynamics simulation.

  verified Calculations

• Brain HPC Xtb Optimization Info

  brain_hpc_xtb_optimization_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Optimize

  brain_hpc_xtb_optimize

  XTB geometry optimization.

  verified Geometry Optimization

• Brain HPC Xtb Properties Info

  brain_hpc_xtb_properties_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Reactivity Info

  brain_hpc_xtb_reactivity_info

  [info-only, does not execute] Documentation

  preview XTB - Reactivity & Scans

• Brain HPC Xtb Scan Info

  brain_hpc_xtb_scan_info

  [info-only, does not execute] Documentation

  preview XTB - Reactivity & Scans

• Brain HPC Xtb Singlepoint

  brain_hpc_xtb_singlepoint

  Run an xTB single-point energy calculation. Fast semi-empirical tight-binding method for electronic energy, orbital energies, and molecular properties.

  verified Single Point Energy

• Brain HPC Xtb Solvation Info

  brain_hpc_xtb_solvation_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Spectra Info

  brain_hpc_xtb_spectra_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Spin Info

  brain_hpc_xtb_spin_info

  [info-only, does not execute] Documentation

  preview XTB - Properties & Spectra

• Brain HPC Xtb Transition State Info

  brain_hpc_xtb_transition_state_info

  [info-only, does not execute] Documentation

  preview XTB - Reactivity & Scans

• Brain HPC Xtb Version

  brain_hpc_xtb_version

  Get xTB version from Docker container.

  preview Semi-Empirical Methods

• Cloud Rowan Basic Calculation

  cloud_rowan_basic_calculation

  Run an energy / optimization / frequency calculation on a molecule via Rowan.

  preview Quantum Chemistry

• Cloud Rowan Conformers

  cloud_rowan_conformers

  Generate and rank conformers for a molecule using Rowan's conformer search workflow.

  preview Molecular Modeling

• Cloud Rowan Descriptors

  cloud_rowan_descriptors

  Compute molecular descriptors (electronic, geometric, ADMET-relevant) for a molecule.

  preview Cheminformatics

• Cloud Rowan Health

  cloud_rowan_health

  Check Rowan SDK availability and API key configuration.

  preview Service Health

• Cloud Rowan Info

  cloud_rowan_info

  Return Rowan provider metadata.

  preview Service Health

• Cloud Rowan pKa

  cloud_rowan_pka

  Predict microscopic pKa values for a molecule (SMILES) using Rowan's pKa workflow.

  preview Property Prediction

• Cloud Rowan Redox

  cloud_rowan_redox

  Predict redox potential (oxidation/reduction) for a molecule.

  preview Property Prediction

• Cloud Rowan Tautomers

  cloud_rowan_tautomers

  Enumerate and rank tautomers for a molecule using Rowan's tautomer search workflow.

  preview Property Prediction