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Filatov M 《The Journal of chemical physics》2006,125(10):107101; discussion 107102
The connection between the exact quasirelativistic approach developed in the title reference [W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005)] and the method of elimination of the small component in matrix form developed previously by Dyall is explicitly worked out. An equation that links Hermitian and non-Hermitian formulations of the exact quasirelativistic theory is derived. Besides establishing a kinship between the existing formulations, the proposed equation can be employed for the derivation of new formulations of the exact quasirelativistic theory. 相似文献
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Graziano G 《The Journal of chemical physics》2005,123(16):167103; author reply 167104
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Bródka A 《The Journal of chemical physics》2006,125(10):107103
This comment gives an alternative derivation of the MMM1D method reported by Arnold and Holm [J. Chem. Phys.123, 144103 (2005)]. Moreover, several errors in expressions presented in the cited paper are identified. 相似文献
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Adamo C Barone V Bencini A Broer R Filatov M Harrison NM Illas F Malrieu JP Moreira Ide P 《The Journal of chemical physics》2006,124(10):107101; author reply 107102
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Taylor MP 《The Journal of chemical physics》2005,123(16):167101; author reply 167102
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Dyer A 《The Journal of chemical physics》2006,125(7):077101; author reply 077102
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