Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry
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
Computing and Informatics, Tome 28 (2012) no. 1, / Harvested from Computing and Informatics
Text on Computing and Informatics
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.
Publié le : 2012-08-10
Classification:  Computational chemistry, MP2, Laplace transform, linear scaling 
@article{cai1013,
     author = {Grzegorz Mazur; Department of Computational Methods in Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Krak\'ow and Marcin Makowski; Department of Theoretical Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Krak\'ow and Jakub Sumera; Faculty of Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Krak\'ow and Krzysztof Kowalczyk; Faculty of Chemistry, Jagellonian University, ul. R. Ingardena 3, 30-060 Krak\'ow},
     title = {Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry},
     journal = {Computing and Informatics},
     volume = {28},
     number = {1},
     year = {2012},
     language = {en},
     url = {http://dml.mathdoc.fr/item/cai1013}
}

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. Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry. Computing and Informatics, Tome 28 (2012) no. 1, . http://gdmltest.u-ga.fr/item/cai1013/