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psikit
.gitignore
README.md
setup.py

README.md

Psikit: a thin wrapper library for Psi4 and RDKit

Inspired from this blog entry Calculate HOMO and LUMO with Psi4

Install RDKit and Psi4 from Conda

conda install -c psi4 psi4
conda install -c rdkit rdkit

Install Psikit from Github

Psikit is under development. We haven't uploaded psikit to PyPI yet, so plz install from github.

pip install git+https://github.com/Mishima-syk/psikit

Usage

Single point calcuration

from psikit import Psikit

pk = Psikit()
pk.read_from_smiles("c1ccccc1")
print("SCF Energy: ", pk.energy())
print("HOMO: ", pk.HOMO)
print("LUMO: ", pk.LUMO)
x, y, z, total = pk.dipolemoment
print("SCF Total Dipole Moment: {}".format(total))

# SCF Energy:  -230.712279648862
# HOMO:  -0.32848562009092513
# LUMO:  0.1456515222506689
# SCF Total Dipole Moment: 3.292464934070545e-05

Structure optimization

pk = Psikit()
pk.read_from_smiles("c1ccccc1")
print("Optimized SCF Energy: ", pk.optimize())
print("HOMO: ", pk.HOMO)
print("LUMO: ", pk.LUMO)
x, y, z, total = pk.dipolemoment
print("SCF Total Dipole Moment: {}".format(total))

# Optimizer: Optimization complete!
# Optimized SCF Energy:  -230.71352354223438
# HOMO:  -0.3306834775917495
# LUMO:  0.14908631857977886
# SCF Total Dipole Moment: 2.527398024898661e-05