Psi Phi Package

Do you need rdkit? Do you need quantum chemistry? We got you bro.

Examples

Assume all codesnippets below are using RDKit molecule objs

mol = Chem.MolFromSmiles("O")
Chem.AddHydrogens(mol)
AllChem.UFFOptimizeMolecule(molobj, maxIters=max_steps)

Optimize using MNDO

from ppqm import MndoCalculator
calc = MndoCalculator()
mol = calc.optimize(mol, return_copy=True)

Example of using GAMESS calculator and using specific options

from ppqm import GamessCalculator
calc = GamessCalculator(method_options={"method": "pm3"})

# Overwrite calculation options with GAMESS specific options
options = dict()
options["contrl"] = {
    "runtyp": "optimize",
}
options["statpt"] = {
    "opttol": 0.005,
    "nstep": 300,
    "projct": False
}

# Get properties for each conformer in mol
properties_list = calc.calculate(mol, options)

different calculation types

results = calc.properties(molobj)
results = calc.optimize(molobj)
results = calc.gradient(molobj)
results = calc.hessian(molobj)

Other code bases

• https://github.com/kzfm/pygamess
• https://github.com/duartegroup/autodE/