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Cover Image, Volume 36, Issue 9
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23889
Subject(s) - eigenfunction , cover (algebra) , perturbation theory (quantum mechanics) , computer science , unitary state , wave function , physics , quantum mechanics , engineering , political science , mechanical engineering , eigenvalues and eigenvectors , law
The image depicts the efficacy of Unitary Group Adapted State‐Specific Multireference Perturbation Theory (UGA‐SSMRPT2) for computing in an intruder‐free manner the potential energy surface of “difficult” molecular states requiring a balanced inclusion of static and dynamic correlation. On page 670 (DOI: 10.1002/jcc.23851 ), Avijit Sen, Sangita Sen, Pradipta Kumar Samanta, and Debashis Mukherjee report the working equations are simple and incur low computational cost, yet are founded on sound physics involving a multireference starting function (CASSCF) and inclusion of dynamical correlation via perturbation, while maintaining the size extensivity and size‐consistency of the energy. The perturbative wave function is a spin‐eigenfunction due to the UGA formulation of the theory.