=> Loading Basis Set Geometry Algorithm Primary Basis DFT Potential Composite Functional: B3LYP Exchange Functionals Exact (HF) Exchange Correlation Functionals Molecular Quadrature Loading Basis Set Pre-Iterations Integral Setup MemDFJK: Density-Fitted J/K Matrices Auxiliary Basis Set Iterations Post-Iterations Energetics <= Memory set to 3.725 GiB by Python driver. I am reading API and reference of Psi4 now! Hmm Am I wrong ? Maybe yes…Īny advice and suggestions will be greatly appreciated. Yah, easy… But the value is quite different from some literatures. LUMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np HOMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np
#Lumo and homo code#
To perform many compound calculation, I need more machine power!Īfter the calculation, I could access HOMO-LUMO, the code is below. I set return_wfn argument is True because I want to get wave function information.Įnergy calculation need many CPU time. %time scf_e, scf_wfn = psi4.energy("B3LYP/cc-pVDZ", return_wfn=True) Next, calculate HOMO-LUMO of benzene with the function and psi4. String += "\n".format(atom.GetSymbol(), pos.x, pos.y, pos.z) Pos = mol.GetConformer().GetAtomPosition(atom.GetIdx()) _output_file("output1.dat", True)ĪllChem.EmbedMolecule(mol, useExpTorsionAnglePrefs=True,useBasicKnowledge=True) _output_file(“output1.dat”, True) is used to logging.įrom import IPythonConsole The function generates a conformation and converts RDKit mol object to xyz format.
Let's start! -)Īt first, import libraries and define the mol2xyz function. HOMO-LUMO gap is often used to estimate risk of drug-induced phototoxicity. Today, I conducted HOMO LUMO calculation with Psi4 and RDKit. Because Psi4 can use in python, it means we can integrate many libraries in python! And it is worth to know that, to communicate numpy and psi4 is very easy. It is very easy to use and has an optional Python interface. You know Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties.
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