2 documents found, page 1 of 1
Evaluation of density functional methods on the geometric and energetic descrip...
Bernardo, Carlos E. P.; Bauman, Nicholas P.; Piecuch, Piotr; Silva, Pedro J.We have evaluated the performance of 15 density functionals of diverse complexity on the geometry optimization and energetic evaluation of model reaction steps present in the proposed reaction mechanisms of Cu(I)-catalyzed indole synthesis and click chemistry of iodoalkynes and azides. The relative effect of the Cu(+) ligand on the relative strength of Cu(+)-alkyne interactions, and the strong preference for a ...
Application of renormalized coupled-cluster methods to potential function of water
Piecuch, Piotr; Wloch, Marta; Varandas, António J. C.Abstract The goal of this paper is to examine the performance of the conventional and renormalized single-reference coupled-cluster (CC) methods in calculations of the potential energy surface of the water molecule. A comparison with the results of the internally contracted multi-reference configuration interaction calculations including the quasi-degenerate Davidson correction (MRCI(Q)) and the spectroscopical...