TY - JOUR
T1 - New algorithm for the rapid evaluation of electron repulsion integrals
T2 - Elementary basis algorithm
AU - Nakai, Hiromi
AU - Kobayashi, Masato
N1 - Funding Information:
A part of this work was supported by a NAREGI Nano-Science Project of the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), the Joint Studies Program (2002-2004) of the Institute for Molecular Science, by a Grant-in-Aid for Young Scientists (A) `KAKENHI 14703005' from Japanese Society for the Promotion of Science (JSPS), and by a Waseda University Grant for Special Research Projects.
PY - 2004/4/11
Y1 - 2004/4/11
N2 - We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.
AB - We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.
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U2 - 10.1016/j.cplett.2004.02.070
DO - 10.1016/j.cplett.2004.02.070
M3 - Article
AN - SCOPUS:1842473663
SN - 0009-2614
VL - 388
SP - 50
EP - 54
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -