and MP2 were also calculated using 631G(d,p) basis set to verify accuracy of the results.
Kinetic energies U for all orbitals, and binding energies B for the inner orbitals, were calculated at the Hartree-Fock
(HF) level using 6-311+G(d,p) basis sets.
In a companion theoretical study we followed up on this idea and studied the interaction of water with OEG moieties in the helical and the planar all-trans conformations using ab initio calculations, at the Hartree-Fock
level, for OEG clusters containing up to twelve methoxy-terminated EG3-OMe strands and twenty water molecules.
First place: "Parallelized Hartree-Fock
Code for Scalable Structural and Electronic Simulation of Large Nanoscale Molecules" by David C.
Bogoliubov  wave functions have been tested by comparing the theoretically calculated results for [sup.
Readers are assumed to have a basic understanding of quantum chemistry, including Hartree-Fock
theory and correlated electronic structure methods.
Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing a variety of basis sets up to 6-311+G(2d,2p) at levels of restricted Hartree-Fock
(RHF) and/or Moller Plesset (MP) to second order.