Agent Tool

Chemistry Studio

Name: Chemistry Studio
Brand: Apoth3osis
SKU: 6ada6971e001971070f32f9a
Price: 0.05 USD
Availability: InStock

Available ActionsEach successful request consumes credits as outlined below.

lookup_molecule^1crcalculate_energy^5crbuild_hamiltonian^5crexport_integrals^5crscan_bond^15croptimize_geometry^10crcalculate_excited_states^10crget_task

Details

Run real quantum chemistry on molecules without installing anything. Calculate energies, dipole moments, and atomic charges with methods from Hartree-Fock and DFT up to coupled cluster and exact diagonalization. Turn any small molecule into a qubit Hamiltonian ready for VQE and other quantum algorithms, export integrals for other chemistry software, map out bond-breaking curves, relax structures to their lowest-energy shape, and predict UV-Vis absorption. Look molecules up by name or paste in coordinates.

Bond breaking in LiH from scan_bond: exact (FCI) versus Hartree-Fock energies. The shaded gap is the correlation energy a VQE ansatz has to recover.

Workflows Using This Tool

Workflow

Saves ~4 hr

Replicate and Certify a Quantum Chemistry Result: Exact-Gate Bond Curves with Lean Proofs

+1 more tool

Finds recent quantum-chemistry papers with Valency, rebuilds the reported molecule in Chemistry Studio and checks the paper's numbers (geometry, reference state, energies) against exact calculations. It then models the chemical bond as a potential energy curve with exact-gate quantum circuits. For each bond length it runs a classical precision budget (how finely rotation angles must be set to reach chemical accuracy), synthesizes an exact Clifford+T circuit in the Math Engine wherever the angles need finer phases, runs a Qiskit Aer simulation with energies from measurement counts, exports OpenQASM 3 and Qiskit programs, and issues Lean-kernel certificates (qpcert) for every circuit on the curve. The report states exactly what is proven (circuit properties) and what is not (the chemistry). Built for replication studies, method papers and teaching, using molecules such as LiH.

Use Cases

Molecular qubit Hamiltonians for VQE and quantum algorithms, Exact reference energies to validate quantum simulations, Bond dissociation and potential energy curves, Reaction and conformer energy comparisons, Geometry optimization of small molecules, UV-Vis absorption and excited-state prediction, Dipole moments and partial charges, Active-space integrals for DMRG and selected CI, Chemistry teaching and homework examples, Quantum chemistry method benchmarking

Dynamic MCP Setup

Connect once through AgentPMT Dynamic MCP, then use approved tools from the same agent connection.

30 Second Setup

STDIO connector for Claude Code, Codex, Cursor, Zed, and other LLMs that require STDIO or custom connections.

npm install -g @agentpmt/mcp-routeragentpmt-setup

Hosted Streamable HTTPS

MCP endpoint for browser-based apps like ChatGPT, Claude, Grok, or any time you want a streamable connection with no local install.

https://api.agentpmt.com/mcp

Config Example

Use the hosted endpoint directly in clients that support remote MCP. Store your Bearer token in the client config or secret field.

Full connection guide

{
  "mcpServers": {
    "agentpmt": {
      "type": "streamable-http",
      "url": "https://api.agentpmt.com/mcp",
      "headers": {
        "Authorization": "Bearer <AGENTPMT_BEARER_TOKEN>",
        "x-instance-metadata": "{\"client\":\"generic-mcp\",\"platform\":\"remote\"}"
      }
    }
  }
}

Need client videos, organization controls, audit details, and the full feature overview?

More About Dynamic MCP

Actions(8)

lookup_molecule^1cr3 params

Find a compound on PubChem by name, SMILES, or CID and return its 3D geometry (Angstrom), formula, molecular weight, formal charge, and electron count, ready to pass to the other actions.

molecule_namestring

Compound name, e.g. 'water', 'benzene', 'caffeine'. Give exactly one of molecule_name, smiles, or pubchem_cid.

smilesstring

SMILES string, e.g. 'CC(=O)O'.

pubchem_cidinteger

PubChem compound ID.

Range: 1 - ...

calculate_energy^5cr11 params

Compute the total electronic energy with HF, DFT, MP2, CCSD, CCSD(T), CASCI, CASSCF, or FCI, plus dipole moment, Mulliken charges, orbital energies, and HOMO-LUMO gap. Use it for reference energies, reaction energies, and checking VQE results.

geometrystring

'symbol x y z' per atom, newline- or ';'-separated, or XYZ file text. Give geometry or molecule_name.

molecule_namestring

Compound name; fetches a 3D structure from PubChem.

unitsstring

Units of geometry and distances. Default angstrom.

Values:

angstrombohr

chargeinteger

Net charge. Default 0 (PubChem's formal charge for molecule_name).

multiplicityinteger

2S+1. Default 1 for even electron counts, 2 for odd.

Range: 1 - 13

basisstring

Basis set, e.g. sto-3g, 6-31g*, cc-pvdz, def2-svp. Default 6-31g*.

methodstring

ccsd_t is CCSD(T); fci is exact in the basis; casci/casscf need an active space. Default hf.

Values:

hfdftmp2ccsdccsd_tcascicasscffci

functionalstring

Functional for dft, tddft, tda, e.g. b3lyp, pbe0, wb97x. Default b3lyp.

active_electronsinteger

Active-space electrons; the rest are frozen core. casci/casscf only.

Range: 1 - ...

active_orbitalsinteger

Active-space spatial orbitals above the core. casci/casscf only.

Range: 1 - ...

frozen_coreboolean

Freeze core orbitals (mp2, ccsd, ccsd_t). Default false.

build_hamiltonian^5cr14 params

Build the molecular electronic Hamiltonian as a qubit operator (weighted Pauli strings) for VQE, QPE, and other quantum algorithms. Supports active spaces, Jordan-Wigner, Bravyi-Kitaev, parity, and parity with two-qubit tapering. Returns the Hartree-Fock state bitstring and exact reference energy.

geometrystring

'symbol x y z' per atom, newline- or ';'-separated, or XYZ file text. Give geometry or molecule_name.

molecule_namestring

Compound name; fetches a 3D structure from PubChem.

unitsstring

Units of geometry and distances. Default angstrom.

Values:

angstrombohr

chargeinteger

Net charge. Default 0 (PubChem's formal charge for molecule_name).

multiplicityinteger

2S+1. Default 1 for even electron counts, 2 for odd.

Range: 1 - 13

basisstring

Basis set, e.g. sto-3g, 6-31g*, cc-pvdz, def2-svp. Default sto-3g.

active_electronsinteger

Active-space electrons; the rest are frozen core. Default: all electrons and orbitals.

Range: 1 - ...

active_orbitalsinteger

Active-space spatial orbitals above the core. Default: all electrons and orbitals.

Range: 1 - ...

mappingstring

Fermion-to-qubit mapping; parity_tapered removes 2 symmetry qubits. Default jordan_wigner.

Values:

jordan_wignerbravyi_kitaevparityparity_tapered

spin_orderstring

interleaved (OpenFermion/PennyLane) or block (Qiskit Nature: all spin-up then spin-down). Default interleaved.

Values:

interleavedblock

pauli_formatstring

sparse ('X0 Y1 Z3') or qiskit (dense label, qubit 0 rightmost). Default sparse.

Values:

sparseqiskit

coefficient_thresholdnumber

Drop terms with smaller |coefficient| (Hartree). Default 1e-10.

Range: 0 - 0.01

include_exact_energyboolean

Also compute the exact active-space ground-state energy when feasible. Default true.

save_to_fileboolean

Store the full Hamiltonian in File Manager even if small (over 600 terms always are). Default false.

export_integrals^5cr8 params

Export the one- and two-electron integrals of the molecule or an active space as an FCIDUMP file in File Manager, for DMRG, selected-CI, quantum-chemistry, and quantum-computing packages.

geometrystring

'symbol x y z' per atom, newline- or ';'-separated, or XYZ file text. Give geometry or molecule_name.

molecule_namestring

Compound name; fetches a 3D structure from PubChem.

unitsstring

Units of geometry and distances. Default angstrom.

Values:

angstrombohr

chargeinteger

Net charge. Default 0 (PubChem's formal charge for molecule_name).

multiplicityinteger

2S+1. Default 1 for even electron counts, 2 for odd.

Range: 1 - 13

basisstring

Basis set, e.g. sto-3g, 6-31g*, cc-pvdz, def2-svp. Default sto-3g.

active_electronsinteger

Active-space electrons; the rest are frozen core. Default: all (max 50 orbitals).

Range: 1 - ...

active_orbitalsinteger

Active-space spatial orbitals above the core. Default: all (max 50 orbitals).

Range: 1 - ...

scan_bond^15cr15 params(3 required)

Compute a potential energy curve by stretching the distance between two atoms over a range, e.g. a bond dissociation curve. Returns the energy at each distance and the lowest-energy point.

atom_indicesrequiredarray

[anchor, moving] 0-based atom positions; only the moving atom is displaced.

Array of: integer

start_distancerequirednumber

First distance (in units).

Range: ... - 20

end_distancerequirednumber

Last distance (in units).

Range: ... - 20

geometrystring

'symbol x y z' per atom, newline- or ';'-separated, or XYZ file text. Give geometry or molecule_name.

molecule_namestring

Compound name; fetches a 3D structure from PubChem.

unitsstring

Units of geometry and distances. Default angstrom.

Values:

angstrombohr

chargeinteger

Net charge. Default 0 (PubChem's formal charge for molecule_name).

multiplicityinteger

2S+1. Default 1 for even electron counts, 2 for odd.

Range: 1 - 13

basisstring

Basis set, e.g. sto-3g, 6-31g*, cc-pvdz, def2-svp. Default 6-31g*.

pointsinteger

Evenly spaced points (2-40). Default 10.

Range: 2 - 40

methodstring

ccsd_t is CCSD(T); fci is exact in the basis; casci/casscf need an active space. Default hf.

Values:

hfdftmp2ccsdccsd_tcascicasscffci

functionalstring

Functional for dft, tddft, tda, e.g. b3lyp, pbe0, wb97x. Default b3lyp.

active_electronsinteger

Active-space electrons; the rest are frozen core. casci/casscf only.

Range: 1 - ...

active_orbitalsinteger

Active-space spatial orbitals above the core. casci/casscf only.

Range: 1 - ...

frozen_coreboolean

Freeze core orbitals (mp2, ccsd, ccsd_t). Default false.

optimize_geometry^10cr9 params

Relax a molecular structure to its minimum-energy geometry with HF, DFT, or MP2 and return the optimized coordinates and energy.

geometrystring

'symbol x y z' per atom, newline- or ';'-separated, or XYZ file text. Give geometry or molecule_name.

molecule_namestring

Compound name; fetches a 3D structure from PubChem.

unitsstring

Units of geometry and distances. Default angstrom.

Values:

angstrombohr

chargeinteger

Net charge. Default 0 (PubChem's formal charge for molecule_name).

multiplicityinteger

2S+1. Default 1 for even electron counts, 2 for odd.

Range: 1 - 13

basisstring

Basis set, e.g. sto-3g, 6-31g*, cc-pvdz, def2-svp. Default 6-31g*.

methodstring

Default hf.

Values:

hfdftmp2

functionalstring

Functional for dft, tddft, tda, e.g. b3lyp, pbe0, wb97x. Default b3lyp.

max_stepsinteger

Max optimization steps (1-100). Default 50.

Range: 1 - 100

calculate_excited_states^10cr10 params

Compute electronic excitation energies, absorption wavelengths, oscillator strengths, and the main orbital transitions (TDDFT, TDA, or CIS) to predict UV-Vis absorption.

geometrystring

'symbol x y z' per atom, newline- or ';'-separated, or XYZ file text. Give geometry or molecule_name.

molecule_namestring

Compound name; fetches a 3D structure from PubChem.

unitsstring

Units of geometry and distances. Default angstrom.

Values:

angstrombohr

chargeinteger

Net charge. Default 0 (PubChem's formal charge for molecule_name).

multiplicityinteger

2S+1. Default 1 for even electron counts, 2 for odd.

Range: 1 - 13

basisstring

Basis set, e.g. sto-3g, 6-31g*, cc-pvdz, def2-svp. Default 6-31g*.

methodstring

tda is Tamm-Dancoff TDDFT. Default tddft.

Values:

tddfttdacis

functionalstring

Functional for dft, tddft, tda, e.g. b3lyp, pbe0, wb97x. Default b3lyp.

n_statesinteger

Excited states to compute (1-20). Default 5.

Range: 1 - 20

spin_typestring

Closed-shell excitation spin; open shells are unrestricted. Default singlet.

Values:

singlettriplet

get_task2 params(1 required)

Check a calculation that returned status processing. Free. Completed tasks return the original action result in outputs[0].

task_idrequiredstring

task_id from a processing response.

wait_secondsinteger

Seconds to wait for completion (0-55); use 55 when polling. Default 0.

Range: 0 - 55

curl -X POST "https://api.agentpmt.com/products/purchase" \
  -H "Content-Type: application/json" \
  -H "Authorization: Bearer ********" \
  -d '{
    "product_id": "6ada6971e001971070f32f9a",
    "parameters": {
      "action": "lookup_molecule"
    }
  }'

import requests
import json

url = "https://api.agentpmt.com/products/purchase"

headers = {
    "Content-Type": "application/json",
    "Authorization": "Bearer ********"
}

data = {
    "product_id": "6ada6971e001971070f32f9a",
    "parameters": {
        "action": "lookup_molecule"
    }
}

response = requests.post(url, headers=headers, json=data)
print(response.status_code)
print(response.json())

const url = "https://api.agentpmt.com/products/purchase";

const headers = {
  "Content-Type": "application/json",
  "Authorization": "Bearer ********"
};

const data = {
  product_id: "6ada6971e001971070f32f9a",
  parameters: {
    "action": "lookup_molecule"
  }
};

fetch(url, {
  method: "POST",
  headers,
  body: JSON.stringify(data)
})
  .then(response => response.json())
  .then(data => console.log(data))
  .catch(error => console.error("Error:", error));

const axios = require('axios');

const url = "https://api.agentpmt.com/products/purchase";

const headers = {
  "Content-Type": "application/json",
  "Authorization": "Bearer ********"
};

const data = {
  product_id: "6ada6971e001971070f32f9a",
  parameters: {
    "action": "lookup_molecule"
  }
};

axios.post(url, data, { headers })
  .then(response => {
    console.log(response.status);
    console.log(response.data);
  })
  .catch(error => {
    console.error("Error:", error.message);
  });

Login to view your API and budget keys. The example above uses placeholder values. Sign in to see personalized code with your bearer token.

Usage Instructions

Usage guidance provided directly by the developer for this product.

Chemistry Studio

Run ab initio quantum chemistry on small molecules: energies and properties, qubit Hamiltonians for quantum algorithms, integral export, bond scans, geometry optimization, and excited states.

Molecule input (all calculation actions)

Give exactly one of:

geometry (string): one atom per line or ;-separated, symbol x y z, e.g. "O 0 0 0.117; H 0 0.757 -0.469; H 0 -0.757 -0.469". Standard XYZ file text (count line, comment line, atoms) also works. Atoms are numbered from 0 in this order.
molecule_name (string): fetches a 3D structure from PubChem. These are force-field geometries; run optimize_geometry first when accuracy matters.

Optional: units (angstrom default, or bohr), charge (integer, default 0 or PubChem's formal charge), multiplicity (2S+1, default 1 for even electron counts and 2 for odd), basis (default sto-3g for build_hamiltonian and export_integrals, 6-31g* otherwise; any standard name such as sto-3g, 6-31g, 6-31g*, 6-31+g**, cc-pvdz, aug-cc-pvtz, def2-svp, def2-tzvp). def2 and lanl2 bases add effective core potentials for heavy elements automatically.

Limits: 60 atoms; basis functions per method: hf/dft 300, mp2 250, casci 250, casscf 150, ccsd 120, ccsd_t 100; fci and active spaces up to 2,000,000 determinants. A calculation that exceeds a limit fails fast with a clear message; use a smaller basis, method, or active space.

Long calculations

Results normally return directly. A calculation still running after about 45 seconds returns status: "processing" with a task_id; call get_task with that task_id and wait_seconds: 55 until status is completed (the original result is outputs[0]) or failed (read error and error_details). Do not resubmit the calculation while it is processing. Each calculation is limited to 10 minutes.

Actions

`lookup_molecule`

Find a compound on PubChem. Exactly one of molecule_name, smiles, pubchem_cid. Returns geometry (Angstrom XYZ lines), formula, molecular weight, formal charge, electrons, and default_multiplicity.

{"action":"lookup_molecule","molecule_name":"caffeine"}

`calculate_energy`

Total energy plus dipole moment (Debye), Mulliken charges, HOMO/LUMO energies, gap (eV), and the orbital energies nearest the gap. Optional: method = hf (default), dft, mp2, ccsd, ccsd_t (CCSD(T)), casci, casscf, fci (exact within the basis); functional for dft (default b3lyp); frozen_core for mp2/ccsd/ccsd_t; active_electrons + active_orbitals (required for casci/casscf, not allowed otherwise). Open-shell molecules use UHF/UKS references (ROHF for casci/casscf/fci); CAS and FCI target the requested multiplicity.

{"action":"calculate_energy","geometry":"O 0 0 0.117; H 0 0.757 -0.469; H 0 -0.757 -0.469","basis":"cc-pvdz","method":"ccsd_t","frozen_core":true}

{"action":"calculate_energy","molecule_name":"benzene","method":"dft","functional":"pbe0","basis":"def2-svp"}

`build_hamiltonian`

Molecular Hamiltonian as a qubit operator. Optional: active_electrons + active_orbitals (default all electrons and orbitals; 2 qubits per active orbital, max 52 qubits); mapping = jordan_wigner (default), bravyi_kitaev, parity, parity_tapered (parity with the two symmetry qubits removed); spin_order = interleaved (default; OpenFermion/PennyLane) or block (Qiskit Nature; always used by parity_tapered); pauli_format = sparse (default, "X0 Y1 Z3", identity "I") or qiskit (dense label, qubit 0 is the rightmost character, ready for SparsePauliOp.from_list); coefficient_threshold (default 1e-10); include_exact_energy (default true); save_to_file (default false).

{"action":"build_hamiltonian","geometry":"H 0 0 0; H 0 0 0.7414"}

{"action":"build_hamiltonian","geometry":"Li 0 0 0; H 0 0 1.595","active_electrons":2,"active_orbitals":3,"mapping":"parity_tapered","pauli_format":"qiskit"}

Response: qubits, term_count, terms as [label, coefficient] pairs (Hartree, identity first, then by decreasing magnitude), constant_hartree (includes nuclear repulsion and frozen-core energy), one_norm_hartree, hf_state (bitstring with qubit 0 first, qubits_set_to_one, and its energy, which equals the HF energy), reference_energies (hf_energy_hartree, exact_energy_hartree = lowest eigenvalue for the active electron counts), active_space, and conventions. Over 600 terms (or with save_to_file), terms is replaced by terms_preview (largest 50) and the full JSON is in hamiltonian_file (file_id, signed_url).

`export_integrals`

Writes an FCIDUMP file (molecular-orbital integrals, chemist notation, core energy on the constant line) to File Manager as integrals_file. Optional active_electrons + active_orbitals (max 50 orbitals). Uses RHF (ROHF for open shells) orbitals.

{"action":"export_integrals","geometry":"N 0 0 0; N 0 0 1.098","basis":"cc-pvdz","active_electrons":10,"active_orbitals":12}

`scan_bond`

Energy at evenly spaced distances between two atoms. Required: atom_indices [anchor, moving] (0-based), start_distance, end_distance (in units). Optional: points (2-40, default 10), and method, functional, frozen_core, active_electrons, active_orbitals as in calculate_energy. Only the moving atom moves, along the anchor-to-moving direction. Returns points (distance_angstrom, energy_hartree, relative_energy_kcal_mol; a point that fails to converge has an error instead) and lowest_point with its geometry. For bond breaking, prefer fci, casci, or casscf; RHF-based methods overestimate dissociation energies.

{"action":"scan_bond","geometry":"H 0 0 0; H 0 0 0.74","atom_indices":[0,1],"start_distance":0.5,"end_distance":3.0,"points":12,"method":"fci","basis":"cc-pvdz"}

`optimize_geometry`

Minimizes the energy with respect to atom positions. Optional: method = hf (default), dft, mp2 (basis-function limits 200, 200, 120); functional; max_steps (1-100, default 50). Returns optimized_geometry_angstrom (pass it straight to other actions), final_energy_hartree, converged, steps, and max_atom_displacement_angstrom. If converged is false, rerun from the returned geometry.

{"action":"optimize_geometry","molecule_name":"ethanol","method":"dft","functional":"b3lyp","basis":"6-31g*"}

`calculate_excited_states`

Vertical excitations. Optional: method = tddft (default), tda, cis; functional (default b3lyp, not used by cis); n_states (1-20, default 5); spin_type = singlet (default) or triplet for closed shells (open shells are unrestricted). Returns states with excitation_energy_ev, wavelength_nm, oscillator_strength (length gauge; bright states have larger values), converged, and dominant_transitions (e.g. HOMO to LUMO with weight). Add diffuse functions (e.g. 6-31+g*, aug-cc-pvdz) for Rydberg-like states.

{"action":"calculate_excited_states","molecule_name":"formaldehyde","method":"tddft","functional":"cam-b3lyp","basis":"6-31+g*","n_states":6}

`get_task`

Free. Required: task_id. Optional: wait_seconds (0-55, default 0).

{"action":"get_task","task_id":"8a3f0c2e-5b1d-4e7a-9c6f-2d4b8e1a7f30","wait_seconds":55}

Units and conventions

Energies are in Hartree unless the key says otherwise (1 Hartree = 27.2114 eV = 627.509 kcal/mol). Output geometries are in Angstrom. s_squared is the spin expectation value S(S+1). Mulliken charges are listed by 0-based atom index.

About this Product

Quantum chemistry for agents, without the setup

Chemistry Studio runs real electronic-structure calculations on molecules of up to 60 atoms. Give it coordinates or just a compound name, pick a method, and get back energies, properties, and quantum-computing inputs in seconds. There is nothing to install, no cluster to manage, and no account to connect.

What you can do

Build qubit Hamiltonians for VQE, QPE, and other quantum algorithms. Choose an active space and a Jordan-Wigner, Bravyi-Kitaev, parity, or tapered-parity mapping. Each Hamiltonian comes with its Hartree-Fock starting bitstring and the exact ground-state energy to benchmark against.
Calculate energies and properties with Hartree-Fock, DFT (B3LYP, PBE0, wB97X, CAM-B3LYP, and more), MP2, CCSD, CCSD(T), CASCI, CASSCF, or exact FCI, together with dipole moments, atomic charges, orbital energies, and the HOMO-LUMO gap.
Map bond breaking with potential-energy scans between any two atoms.
Optimize structures to their lowest-energy geometry with HF, DFT, or MP2.
Predict UV-Vis absorption with TDDFT, TDA, or CIS excitation energies, wavelengths, oscillator strengths, and the orbital transitions behind each band.
Export integrals as FCIDUMP files for DMRG, selected-CI, and other quantum-chemistry codes.
Look up molecules by name, SMILES, or PubChem ID and get a ready-to-use 3D structure.

Ready for your quantum stack

Hamiltonians come out as weighted Pauli strings in sparse form or as Qiskit labels for SparsePauliOp.from_list, with interleaved (OpenFermion and PennyLane) or block (Qiskit Nature) spin-orbital ordering. Small operators return inline; larger ones are saved as JSON in File Manager.

How results arrive

Most calculations finish in a few seconds. Anything still running after about 45 seconds continues in the background and returns a task ID you can check for free until the result is ready. Every calculation is limited to 10 minutes, and the response tells you exactly what to change if a request is too large.

Pricing

Molecule lookup: 1 credit
Energies, qubit Hamiltonians, and integral export: 5 credits
Geometry optimization and excited states: 10 credits
Bond scans (up to 40 points): 15 credits
Checking a background task: free

Frequently Asked Questions

How do I connect this tool to an external agent?

You can install the local MCP server by opening a terminal and running:

Install commands

npm install -g @agentpmt/mcp-router
agentpmt-setup

This will connect you to local agents like Claude Code, Windsurf, Grok Build, Cursor, etc.

Alternatively you can connect to the hosted version with this config block, no installation required:

Hosted MCP config

{
  "mcpServers": {
    "agentpmt": {
      "type": "streamable-http",
      "url": "https://api.agentpmt.com/mcp",
      "headers": {
        "Authorization": "Bearer <AGENTPMT_BEARER_TOKEN>",
        "x-instance-metadata": "{\"client\":\"generic-mcp\",\"platform\":\"remote\"}"
      }
    }
  }
}

View MCP Connection Instructions for more details.

How does an external agent use this tool?

After the external agent is connected to an Agent Group that can use this tool, paste this prompt into the agent:

Agent prompt

Use the AgentPMT-Tool-Search-and-Execution tool. First call action 'get_instructions' so you know how to use the tool search interface. Then call action 'get_schema' with tool_id 6ada6971e001971070f32f9a ("Chemistry Studio"). After reading the schema and any returned instructions, tell me what this tool can do, we are going to be using it

The agent should fetch the tool schema first, collect the required parameters for your request, and then call the tool through AgentPMT.

Do I need to install anything or connect an account?

No. Chemistry Studio runs the calculations on AgentPMT's servers. Your agent sends a molecule and a method and gets results back; there is no software to install and no account or API key to connect.

How accurate are the results?

The numbers are what each method gives in the chosen basis set; they are computed, not experimental values. FCI is exact within its basis, CCSD(T) is the usual gold standard for well-behaved molecules, DFT accuracy depends on the functional, and larger basis sets get closer to the true answer. For bond breaking and other strongly correlated cases, use FCI, CASCI, or CASSCF.

How do I use the qubit Hamiltonian in Qiskit, PennyLane, or OpenFermion?

For Qiskit, request pauli_format qiskit and pass the terms to SparsePauliOp.from_list; use spin_order block to match Qiskit Nature. For PennyLane and OpenFermion, keep the default interleaved spin order and sparse labels such as 'X0 Y1 Z3'. Every response includes the Hartree-Fock bitstring to initialize your circuit and the exact ground-state energy of the same active space to benchmark against.

How large a molecule can I run?

Up to 60 atoms. Each method has a basis-function limit (300 for HF and DFT, 250 for MP2, 120 for CCSD, 100 for CCSD(T)), exact methods are limited to 2 million determinants, and qubit Hamiltonians to 52 qubits. Use an active space to focus on the chemically important orbitals of a larger molecule. If a request is too big, the error says which limit was hit and what to change.

Where does the structure come from if I only give a compound name?

From PubChem's 3D conformer for that compound. These are force-field geometries, so for accurate energies, run optimize_geometry first and use the optimized coordinates in later calculations.

Which methods and basis sets are supported?

Hartree-Fock, DFT with any standard functional (for example B3LYP, PBE0, wB97X, CAM-B3LYP, M06-2X), MP2, CCSD, CCSD(T), CASCI, CASSCF, and exact FCI for energies; HF, DFT, and MP2 for geometry optimization; and TDDFT, TDA, and CIS for excited states. Standard basis sets such as STO-3G, 6-31G*, 6-31+G**, cc-pVDZ, aug-cc-pVTZ, def2-SVP, and def2-TZVP work by name, with effective core potentials added automatically for heavy elements in the def2 and LANL2 families.

Why did my request return a task ID instead of a result?

Calculations that run longer than about 45 seconds continue in the background. Call get_task with the task ID (it is free) and wait_seconds 55 until the status is completed; the full result is then in outputs[0]. Each calculation can run for up to 10 minutes.

Chemistry Studio

Available ActionsEach successful request consumes credits as outlined below.

Details

Workflows Using This Tool

Replicate and Certify a Quantum Chemistry Result: Exact-Gate Bond Curves with Lean Proofs

Use Cases

Dynamic MCP Setup

30 Second Setup

Hosted Streamable HTTPS

Config Example

About this Product

Quantum chemistry for agents, without the setup

What you can do

Ready for your quantum stack

How results arrive

Pricing

Frequently Asked Questions

How do I connect this tool to an external agent?

How does an external agent use this tool?

Do I need to install anything or connect an account?

How accurate are the results?

How do I use the qubit Hamiltonian in Qiskit, PennyLane, or OpenFermion?

How large a molecule can I run?

Where does the structure come from if I only give a compound name?

Which methods and basis sets are supported?

Why did my request return a task ID instead of a result?

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