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- W2029695611 abstract "A recent Communication by the present authors and an older paper by Dyall both deal with the transformation of the matrix representation of the Dirac operator in a kinetically balanced basis to a quasirelativistic Hamiltonian matrix. The main body of our Communication concerns the iterative construction of this transformation, and the numerical comparison of various iterative schemes, which has not been a topic of Dyall’s paper. Our formalism is strictly energy independent (state universal), while Dyall has studied both energy-dependent matrices (valid for a single state) and energy-independent ones. The possibility of an iterative construction of an energy-independent quasirelativistic Hamiltonian matrix has shortly been addressed by Dyall, but has not been considered seriously as basis for a working algorithm. The iteration scheme explicitly worked out by us and that implicit in Dyall’s paper are significantly different, although they have a common starting point." @default.
- W2029695611 created "2016-06-24" @default.
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- W2029695611 date "2006-09-08" @default.
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- W2029695611 title "Response to “Comment on ‘Quasirelativistic theory equivalent to fully relativistic theory’ ” [J. Chem. Phys. <b>123</b>, 241102 (2005)]" @default.
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- W2029695611 doi "https://doi.org/10.1063/1.2338034" @default.
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