NASA NTRS · 20020024708
Kramers' Restricted Closed Shell CCSD Theory
Abstract
A 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.
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Visscher, Lucas, Dyall, Kenneth G., Lee, Timothy J., Langhoff, Stephen R.. 1995-01-01. Kramers' Restricted Closed Shell CCSD Theory. https://ntrs.nasa.gov/citations/20020024708
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