Density functional triple jumping.
We propose a density functional perturbative scheme to approximate the energy of a high-level DFT calculation at a significantly reduced cost. Our approach involves performing a primary SCF calculation using a crude functional, basis set and quadrature grid, followed by a single step using a more sophisticated secondary functional, basis and grid. Unlike the earlier dual-level DFT approach of Nakajima and Hirao, we use Roothaan diagonalization instead of perturbation theory to incorporate the effects of the secondary basis set. We show that energies at the popular B3LYP/6-311+G(3df,2p)/(75,302) level can be accurately estimated from primary calculations at the relatively economical BLYP/6-31G(d)/SG-0 level.
Deng
Jia
J
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia.
Gilbert
Andrew T B
AT
Gill
Peter M W
PM