DFT Calculation of interaction energies in model Alanine and Valine using different Basis sets

摘要

Hartree energy of Alanine and Valine aminoacids using BVWN DFT method and different basis sets are calculated. Alanine (-248.3843246 Hartree) as well as Valine (-327.4475422) energies are found minimum for tzv(2p,d) basis set. Muliken population, Muliken charge, total valance, bond valance, dipole moment, and molecular energy levels of L- Alanine and L- valine aminoacids are calculated using BVWN DFT method and tzv(2p,d) basis set. For Alanine 19 energy levels (E_(19) = -0.2088a.u.) are occupied, while that for Valine 27 (E_(27) = -0.2031 a.u.) energy levels are filled and vacant above that.