Title of article
A parallel algorithm for generating molecular integrals over MO basis sets
Author/Authors
Nakata، نويسنده , , Kazuto and Murase، نويسنده , , Tadashi and Sakuma، نويسنده , , Toshihiro and Takada، نويسنده , , Toshikazu، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
7
From page
351
To page
357
Abstract
In the post Hartree–Fock theories such as multi-configuration self consistent field and configuration interaction, two electron integral transformation to molecular orbital sets is the most time consuming process for large-scale calculations. Parallelization is key to minimize the computer time for it. Then, a parallel integral-driven algorithm is presented for the integral transformation.
Journal title
Journal of Computational and Applied Mathematics
Serial Year
2002
Journal title
Journal of Computational and Applied Mathematics
Record number
1551973
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