A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors
-
- Takeshi Yanai
- Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan
-
- Takahito Nakajima
- Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan
-
- Yasuyuki Ishikawa
- Department of Chemistry and The Chemical Physics Program, University of Puerto Rico, Rio Peidras Campus, P.O. Box 23346, San Juan, Puerto Rico 00931-3346
-
- Kimihiko Hirao
- Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan
説明
<jats:p>In the previous studies, a highly efficient computational scheme has been proposed for the Dirac–Hartree–Fock and the Dirac–Kohn–Sham solutions using the generally contracted kinetically balanced Gaussian-type spinors (GTSs). Nevertheless, the calculations based on the full Dirac Hamiltonian are limited to small systems if they contain heavy elements. The bottleneck is the calculation of the two-electron repulsions over the four-component GTSs. The present paper presents an improved algorithm for evaluation of the four-component relativistic integrals. The new algorithm fully exploits the transfer relation of Head-Gordon and Pople (HGP) and the accompanying coordinate expansion (ACE) formulas of Ishida. The HGP transfer relation can reduce the four-component integrals into several common two-center integrals (p0|q0), which can be computed rapidly using the ACE method. The algorithm is implemented into the four-component program system REL4D. Benchmark calculations demonstrate that a good performance is achieved, particularly for the calculation of the (SS|SS) integrals.</jats:p>
収録刊行物
-
- The Journal of Chemical Physics
-
The Journal of Chemical Physics 116 (23), 10122-10128, 2002-05-30
AIP Publishing