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
Jagiellonian University
ul. R. Ingardena 3, 30-060 Krakow, Poland
Marcin Makowski

Department of Theoretical Chemistry
Jagiellonian University
ul. R. Ingardena 3, 30-060 Krakow, Poland
Jakub Sumera

Faculty of Chemistry
Jagiellonian University
ul. R. Ingardena 3, 30-060 Krakow, Poland
Krzysztof Kowalczyk

Faculty of Chemistry
Jagiellonian University
ul. R. Ingardena 3, 30-060 Krakow, Poland

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

keywords: Computational chemistry, MP2, Laplace transform, linear scaling

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.

reference: Vol. 31, 2012, No. 3, pp. 665–673

Computing and Informatics

formerly Computers and Artificial Intelligence

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