ABSTRACT
The first principles cluster method referred to as the density functional for molecules (DMol) [14,15] is an accurate and efficient local density functional calculation for molecular and has been applied to many problems in molecular clusters. We chose the BLYP (the Lee-Yang-Parr correlation functional with the Becke exchange functional) nonlocal correlation functional together with the DNP based functions. The DNP basis functions are the double-numerical atomic orbitals augmented by polarized functions. The convergence criteria of optimization were 10−4 Hartree/Bohr and 10−4 Å for energy gradient and atomic displacement, respectively. The charge density converges to 10−3 e/nm3, which corresponds to a total energy convergence of 10−5 eV.
