Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations

作者：Kedzuch Stanislav; Demel Ondrej; Pittner Jiri; Ten no Seiichiro; Noga Jozef^*

来源：Chemical Physics Letters, 2011, 511(4-6): 418-423.

DOI：10.1016/j.cplett.2011.06.023

This Letter reports development and implementation of the explicitly correlated multireference Brillouin Wigner (MR BW-CC) coupled cluster method with Slater type geminals. The performance of the new approach is tested on the H4 model system and the dissociation curve of the fluorine molecule. Like in single reference methods, results show a dramatically improved convergence of total energies towards complete basis set limit as compared to a conventional MR BW-CC approach. In comparison with previously reported calculations with a linear correlation factor, there is a better performance for calculations in smaller basis sets.

• 出版日期2011-8-5