Even-tempered atomic orbitals. IV. Atomic orbital bases with pseudoscaling capability for molecular calculations

Publisher Website
Google Scholar
Abstract
Even‐tempered atomic orbital bases are formulated which have the property that atomic orbital scaling can be closely simulated through variation of linear expansion coefficients. This ``adaptation to pseudoscaling'' involves two types of adjustments: (1) Optimal orbital exponents and basis sizes are determined for the even‐tempered exponential or Gaussian primitives and (2) optimal linear combinations of even‐tempered Gaussian primitives are found to serve as a ``reduced basis of contracted functions.'' The efficiency of the method is discussed.