Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry
نویسندگان
چکیده
Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order MøllerPlesset 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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ورودعنوان ژورنال:
- Computing and Informatics
دوره 31 شماره
صفحات -
تاریخ انتشار 2012