Title of article :
Open-shell coupled-cluster theory for a general incomplete model space using eigenvalue-independent partitioning
Author/Authors :
Mitra، نويسنده , , A. and Sinha، نويسنده , , D. Roy Mahapatra، نويسنده , , U.S.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1996
Abstract :
Multireference coupled-cluster (MRCC) theory using an eigenvalue-independent partitioning (EIP) technique is formulated for a general incomplete model space, taking a valence universal normal ordered wave operator …ifΩ = srmexp(S)s that acts upon the model space P. For the size-extensivity requirement the intermediate normalization is abandoned (i.e. PΩP ≠ P) and hence the closed part of Ω, Ωcl, is not unity. This leads to an implicit equation for the Heff. The EIP structure of the MRCC equation is capable of producing the main as well as the satellite states together.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters