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Kramers' Restricted Closed Shell CCSD TheoryA Kramers' restricted version of the closed shell coupled cluster singles doubles theory is presented. The theory may be used in conjunction with 2 or 4-component relativistic reference wavefunctions. The intrinsic treatment of the spin-orbit coupling doubles the number of independent quantities (amplitudes and integrals) relative to a spin-independent formalism. The number of operations required to evaluate the equations is four times larger than in the optimal spin-independent closed shell formalism.
Document ID
20020024708
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Visscher, Lucas
(NASA Ames Research Center Moffett Field, CA United States)
Dyall, Kenneth G.
(NASA Ames Research Center Moffett Field, CA United States)
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Physics Of Elementary Particles And Fields
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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