Open AccessAn efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
Author(s) -
Christian Kollmar,
Kantharuban Sivalingam,
Yang Guo,
Frank Neese
Publication year - 2021
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0072129
Subject(s) - bottleneck , factorization , matrix decomposition , valence (chemistry) , density matrix , hamiltonian (control theory) , hamiltonian matrix , matrix (chemical analysis) , mathematics , complete active space , state transition matrix , excitation , density functional theory , quantum mechanics , physics , computer science , algorithm , mathematical optimization , chemistry , symmetric matrix , eigenvalues and eigenvectors , chromatography , basis set , quantum , embedded system
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