Balanced complete active space choices w
β
Alexander J. McKellar; Dodi Heryadi; Danny L. Yeager
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Article
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1998
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John Wiley and Sons
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English
β 267 KB
With electron propagator methods, vertical ionization potentials IPs and electron affinities can be calculated directly. Our implementation, known as the Ε½ . multiconfigurational spin tensor electron propagator method MCSTEP , is specifically designed for open-shell and highly correlated initial sta