An explicitly correlated Mukherjee%26apos;s state specific coupled cluster method: development and pilot applications

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

来源：Physical Chemistry Chemical Physics, 2012, 14(14): 4753-4762.

DOI：10.1039/c2cp23198k

This paper reports development of the explicitly correlated variant of Mukherjee%26apos;s state specific multireference coupled cluster method (MkCC-F12). The current implementation is restricted to conventional single and double excitations and to pseudo-double excitations related to the Slater Type Geminal (STG) correlation factor using the SP ansatz. The performance of the MkCCSD-F12 was tested on calculations of singlet methylene, dissociation curve of the fluorine molecule, and the BeH2 insertion pathway. As expected, the results of the newly developed method reconfirm the significantly faster convergence with respect to the basis set limit compared to the traditional expansion in Slater determinants. Results prove that treating the correlation factor separately for each reference is appropriate.

• 出版日期2012