Computational Chemistry Agent
The Computational Chemistry Agent is a digital assistant designed for performing quantum chemical calculations. It executes molecular dynamics simulations, predicts reaction kinetics and thermodynamics, and computes theoretical spectra. The tool provides a streamlined interface for automating complex computational chemistry tasks.
The system integrates several open-source libraries, widely used quantum chemistry software packages. PSI4 is an open-source platform. The agent leverages these tools to deliver high-accuracy quantum mechanical calculations.
PARAMUS calling Computational Chemistry Calculations
This agent is currently in an experimental phase, meaning stability and performance may vary. Users should be aware of potential limitations and ensure compatibility with their specific computational needs. Future updates aim to enhance robustness and extend functionality.
Remote Batch Service
The Computational Chemistry Agent utilizes a remote batch service for executing PSI4 calculations on a dedicated high-performance computing system. Due to the computational demands of quantum chemistry, these tasks are offloaded to a remote server with optimized hardware for large-scale simulations. This infrastructure ensures fast and accurate processing of complex molecular computations.
PSI4 Service on remote computer
By leveraging this remote execution model, the agent provides access to PSI4 without requiring local high-performance computing resources. This approach allows researchers and professionals to perform advanced calculations without investing in expensive local hardware.
Prompt examples PSI4
Computational Chemistry Agent
Overview of available PSI4-based computational chemistry tools.
PSI4 Tools
| Tool Name | Description | Example Prompt | Example Answer |
|---|---|---|---|
| HFEnergy | Computes the Hartree-Fock energy using the PSI4 webservice API. |
Evaluate the HF energy for methane with coordinates:
C 0.000000 0.000000 0.000000
H 0.757160 0.586260 0.000000
H -0.757160 0.586260 0.000000
H 0.000000 -0.757160 -0.586260
H 0.757160 -0.586260 0.000000
|
Result: HF Energy = -76.02676
|
| DFTEnergy | Calculates the density functional theory (DFT) energy based on the given molecular structure. |
Determine the DFT energy for a water molecule:
O 0.000000 0.000000 0.000000
H 0.757160 0.586260 0.000000
H -0.757160 0.586260 0.000000
|
Result: DFT Energy = -75.45600
|
| MP2Energy | Computes the MP2 energy using the PSI4 service. |
Calculate the MP2 energy for carbon dioxide:
C 0.000000 0.000000 0.000000
O 1.160000 0.000000 0.000000
O -1.160000 0.000000 0.000000
|
Result: MP2 Energy = -113.78900
|
| OptimizedGeometry | Returns the optimized atomic coordinates by minimizing the molecular energy. |
Find the optimized geometry for ethane with:
C 0.000000 0.000000 0.000000; C 1.540000 0.000000 0.000000; H 0.000000 1.090000 0.000000; H 0.000000 -1.090000 0.000000; H 1.540000 1.090000 0.000000; H 1.540000 -1.090000 0.000000
|
Result: Optimized Geometry: [New coordinates...]
|
| VibrationalFrequencies | Calculates vibrational frequencies to assess molecule stability. |
Compute vibrational frequencies for nitrogen dioxide:
N 0.000000 0.000000 0.000000; O 1.200000 0.000000 0.000000; O -1.200000 0.000000 0.000000
|
Result: Frequencies = [123.4, 234.5, 345.6] cm⁻¹
|
| CCSDEnergy | Computes the CCSD energy, useful for correlated electron methods. |
Obtain the CCSD energy for benzene:
Compact C6H6 structure input.
|
Result: CCSD Energy = -154.32100
|
| DipoleMoment | Calculates the dipole moment from the electron distribution. |
Evaluate the dipole moment for a water molecule:
O 0.000000 0.000000 0.000000
H 0.757160 0.586260 0.000000
H -0.757160 0.586260 0.000000
|
Result: Dipole Moment = 1.85 Debye
|
| NBOAnalysis | Performs Natural Bond Orbital analysis to reveal bonding interactions. |
Analyze the NBO for methanol (CH3OH) using brief coordinates.
|
Result: NBO Analysis = Bonding orbitals details...
|
| OrbitalVisualization | Generates cube files for visualizing molecular orbitals. |
Prepare orbital visualization for ethylene (C2H4).
|
Result: Orbital Visualization = Cube file generated
|
| SAPTEnergy | Computes SAPT energy to analyze intermolecular interactions. |
Determine the SAPT energy for a toluene dimer (C8H10) using simplified input.
|
Result: SAPT Energy = -95.67800
|