Parallel computation of second derivatives of RHF energy on distributed memory computers

Antonio M. Márquez, Jaime Oviedo, Javier Fernández Sanz, Michel Dupuis

Research output: Contribution to journalArticle

14 Citations (Scopus)


A parallel implementation of the computation of RHF energy second derivatives with respect to the nuclear coordinates is described. The algorithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its large degree of concurrency, limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times and computer and network resources used are reported and discussed for a few examples.

Original languageEnglish
Pages (from-to)159-168
Number of pages10
JournalJournal of Computational Chemistry
Issue number2
Publication statusPublished - Jan 1 1997


ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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