Preprint
Sep 2026
Non-orthogonal extension of Graspg - dynamic electron correlation for large and compact active spaces
Accurate relativistic multiconfiguration calculations of correlation-sensitive atomic properties are often limited by the rapid growth of configuration state function expansions when a single common orthonormal orbital basis is used. In this work, a partitioned correlation function interaction (PCFI) method is develope...
Si-Jie Wu, Ran Si, Chong-Yang Chen et al.
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