| Autor: |
Baudin, Pablo, Marín, José Sánchez, Cuesta, Inmaculada García, Sánchez de Merás, Alfredo M. J. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/14/2014, Vol. 140 Issue 10, p1-10, 10p, 2 Color Photographs, 1 Black and White Photograph, 8 Charts, 1 Graph |
| Abstrakt: |
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model is reported. It employs a Cholesky decomposition of the two-electron integrals that significantly reduces the computational cost and the storage requirements of the method compared to standard implementations. Our algorithm also exploits a partitioning form of the CC2 equations which reduces the dimension of the problem and avoids the storage of doubles amplitudes. We present calculation of excitation energies of benzene using a hierarchy of basis sets and compare the results with conventional CC2 calculations. The reduction of the scaling is evaluated as well as the effect of the Cholesky decomposition parameter on the quality of the results. The new algorithm is used to perform an extrapolation to complete basis set investigation on the spectroscopically interesting benzylallene conformers. A set of calculations on medium-sized molecules is carried out to check the dependence of the accuracy of the results on the decomposition thresholds. Moreover, CC2 singlet excitation energies of the free base porphin are also presented. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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