EX3: Global Linear Descriptors (Frontier MO)ΒΆ
Compute global conceptual density functional theory reactivity descriptors based on the linear energy model using frontier molecular orbital (FMO) approach.
from chemtools import GlobalConceptualDFT
# 1. Build linear energy model using FMO approach
# build linear global conceptual DFT tool (one file is passed, so FMO approach is taken)
tool = GlobalConceptualDFT.from_file('ch2o_q+0.fchk', model='linear')
# 2. Print all available global linear reactivity descriptors
print 'Ionization Potential :', tool.ip, tool.ionization_potential
print 'Electron Affinity :', tool.ea, tool.electron_affinity
print 'Chemical Potential + :', tool.mu_plus
print 'Chemical Potential 0 :', tool.mu_zero
print 'Chemical Potential - :', tool.mu_minus
print 'Chemical Potential :', tool.mu, tool.chemical_potential
print 'Chemical Hardness :', tool.eta, tool.chemical_hardness
print 'Chemical Softness :', tool.softness
print 'Electronegativity :', tool.electronegativity
print 'Electrophilicity :', tool.electrophilicity
print 'Electrofugality :', tool.electrofugality
print 'Nucleofugality :', tool.nucleofugality
print 'N_max :', tool.n_max
print
# 3. Compute linear energy model and its derivatives for various numbers of electrons.
print 'Energy at N=15.5:', tool.energy(15.5)
print 'Energy at N=16.0:', tool.energy(16.0)
print 'Energy at N=16.5:', tool.energy(16.5)
print 'Energy at N=Nmax:', tool.energy(tool.n_max)
print
print '1st Derivative Energy at N=15.5:', tool.energy_derivative(15.5, order=1)
print '1st Derivative Energy at N=16.0:', tool.energy_derivative(16.0, order=1)
print '1st Derivative Energy at N=16.5:', tool.energy_derivative(16.5, order=1)
print '1st Derivative Energy at N=Nmax:', tool.energy_derivative(tool.n_max, order=1)
print
print '2nd Derivative Energy at N=15.5:', tool.energy_derivative(15.5, order=2)
print '2nd Derivative Energy at N=16.0:', tool.energy_derivative(16.0, order=2)
print '2nd Derivative Energy at N=16.5:', tool.energy_derivative(16.5, order=2)
print '2nd Derivative Energy at N=Nmax:', tool.energy_derivative(tool.n_max, order=2)
print
Total running time of the script: ( 0 minutes 0.000 seconds)