The correlation consistent (cc) basis sets are popular in high-accuracy wavefunction based quantum chemistry, partly due to their regular energy convergence ...

Correlation consistent basis sets are built up by adding shells of functions to a core set of atomic Hartree-Fock functions. Each function in a shell ...

Correlation-consistent basis sets. Some of the most widely used basis sets are those developed by Dunning and coworkers, since they are designed for converging ... Split-valence basis sets · Correlation-consistent basis sets

22 февр. 2024 г. · Among the Gaussian basis set families, the correlation consistent basis sets provide a unique, useful behavior for the prediction of bond ...

29 нояб. 2011 г. · This leads to the concept of correlation consistent basis sets, i.e., sets which include all functions in a given group as well as all functions ...

As general purpose atom-centred basis sets, correlation consistent basis sets can be used in a large number of electronic structure packages – many of which ...

17 авг. 2022 г. · The goal of the present work is to develop new correlation-consistent basis sets for the second-row elements Al–Ar specifically matched to the ...

Correlation Consistent Basis Sets. This is a bibliography that describes the development of the correlation consistent family of basis sets.

30 авг. 2017 г. · These basis sets correlate the 5f shell, the semi-core 6s and 6p shells, and the valence 7s and 6d shells. These basis sets have been widely ...

Correlation consistent basis sets for the alkali and alkaline earth metals Li, Be, Na, and Mg have been optimized for use with explicitly correlated F12 ...