A systematic study in a hierarchy of coupled cluster methods has been carried out for the first time in order to investigate the performance of the CTOCD-DZ approach to compute NMR magnetic shielding constants. Results show that CTOCD-DZ is competitive with other ab initio methods, in particular with those using the GIAO approach. Deviations with respect to experiment are of the order of 1-2 ppm, a difference that is of the order of the vibrational effects that we have not taken into account. We find specially relevant that in many cases even CC2 calculations can be sufficient, which opens the chance of studying large molecular systems through the use of the already implemented Cholesky decomposition-based methods.
Assessment of the CTOCD-DZ methodin a hierarchy of coupled cluster methods / I., García Cuesta; J., Sánchez Marín; A., Sánchez de Merás; F., Pawlowski; Lazzeretti, Paolo. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - STAMPA. - 12:23(2010), pp. 6163-6170. [10.1039/b925241j]
Assessment of the CTOCD-DZ methodin a hierarchy of coupled cluster methods
LAZZERETTI, Paolo
2010
Abstract
A systematic study in a hierarchy of coupled cluster methods has been carried out for the first time in order to investigate the performance of the CTOCD-DZ approach to compute NMR magnetic shielding constants. Results show that CTOCD-DZ is competitive with other ab initio methods, in particular with those using the GIAO approach. Deviations with respect to experiment are of the order of 1-2 ppm, a difference that is of the order of the vibrational effects that we have not taken into account. We find specially relevant that in many cases even CC2 calculations can be sufficient, which opens the chance of studying large molecular systems through the use of the already implemented Cholesky decomposition-based methods.
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