The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

I.A.C. Infante; L. Visscher

doi:10.1063/1.1784778

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

I.A.C. Infante, L. Visscher

Theoretical Chemistry

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Abstract

The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a splitting. It was found that at SFDC-HF level of theory, the two states,

Original language	English
Pages (from-to)	5783-5788
Journal	Journal of Chemical Physics
Volume	121
Issue number	12
DOIs	https://doi.org/10.1063/1.1784778
Publication status	Published - 2004

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abstract = "The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a splitting. It was found that at SFDC-HF level of theory, the two states,",

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AB - The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a splitting. It was found that at SFDC-HF level of theory, the two states,

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The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

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