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An Application of Lowdin Projection Operators to Spin-Orbit Coupling Theory

✍ Scribed by J. Killingbeck


Publisher
John Wiley and Sons
Year
1969
Tongue
English
Weight
135 KB
Volume
36
Category
Article
ISSN
0370-1972

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Spin-orbit coupling of DFT/MRCI wavefunc
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During the past decade the one-center mean-field approximation has proven to be a very appropriate framework for the accurate description of spin-orbit effects at the correlated all-electron level. Here, a new efficient code, SPOCK, is introduced that calculates spin-orbit matrix elements in the one