A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm

• DOI: 10.1063/1.1356012
• Publication Date: 2002-07-26T14:16:02Z
• Authors: Takeshi Yanai; Takahito Nakajima; Yasuyuki Ishikawa; Kimihiko Hirao
• Keywords: Benchmark (surveying); Relativistic quantum chemistry

A highly efficient computational scheme for four-component relativistic ab initio molecular orbital (MO) calculations over generally contracted spherical harmonic Gaussian-type spinors (GTSs) is presented. Benchmark the ground states of group IB hydrides, MH, and dimers, M2 (M=Cu, Ag, Au), by Dirac–Hartree–Fock (DHF) method were performed with a new MO program package oriented toward GTSs. The electron repulsion integrals (ERIs), major bottleneck in routine DHF calculations, are calculated efficiently employing fast ERI SPHERICA, exploiting general contraction scheme, accompanying coordinate expansion developed Ishida. Illustrative clearly show efficiency our scheme.