Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry

Authors

  • Grzegorz Mazur Department of Computational Methods in Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Kraków
  • Marcin Makowski Department of Theoretical Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Kraków
  • Jakub Sumera Faculty of Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Kraków
  • Krzysztof Kowalczyk Faculty of Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Kraków

Keywords:

Computational chemistry, MP2, Laplace transform, linear scaling

Abstract

Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order M oller-Plesset Perturbation Method energy and dipole moment calculations within the new paradigm is presented. Efficiency and reliability of the method is analyzed.

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Published

2012-08-10

How to Cite

Mazur, G., Makowski, M., Sumera, J., & Kowalczyk, K. (2012). Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry. Computing and Informatics, 31(3), 665–673. Retrieved from http://147.213.75.17/ojs/index.php/cai/article/view/1013

Issue

Vol. 31 No. 3 (2012): Computing and Informatics

Section

Articles