On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
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Issue Date
2009-11-02Author
Caricato, Marco
Trucks, Gary W.
Frisch, Michael J.
Publisher
AIP Publishing
Type
Article
Article Version
Scholarly/refereed, publisher version
Rights
The following article appeared in Journal of Chemical Physics and may be found at http://scitation.aip.org/content/aip/journal/jcp/131/17/10.1063/1.3255990
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Show full item recordAbstract
In this work, we quantitatively investigate the difference between the linear response (LR) and the equation of motion (EOM) coupled cluster (CC) approaches in the calculation of transition properties, namely, dipole and oscillator strengths, for the most widely used truncated CC wave function, which includes single and double excitation operators. We compare systems of increasing size, where the size-extensivity may be important. Our results suggest that, for small molecules, the difference is small even with large basis sets. The difference increases with the size of the system, but it is numerically small until hundreds of electron pairs are correlated. Although these calculations may be possible in a few years, at present the EOM approach is more advantageous, albeit more approximate, because it is computationally less demanding.
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Citation
Caricato, M., Trucks, G. W., & Frisch, M. J. (2009). On the difference between the transition properties calculated with linear response-and equation of motion-CCSD approaches. The Journal of chemical physics, 131(17), 174104.
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