Computational Chemistry Agent Documentation

Overview of available PSI4-based computational chemistry tools.

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PSI4 Tools

Implemented:

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

Currently not implemented:

Tool Name Description Example Prompt Example Answer
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