Open AccessReduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method
Author(s) -
Changjiang Song,
Jeffrey B. Neaton,
Todd J. Martı́nez
Publication year - 2021
Publication title -
journal of chemical physics online/the journal of chemical physics/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 - 10.1063/5.0035233
Subject(s) - fock space , subspace topology , scaling , tensor (intrinsic definition) , linear scale , computer science , krylov subspace , benchmark (surveying) , statistical physics , perturbation theory (quantum mechanics) , energy minimization , algorithm , mathematics , physics , geometry , iterative method , quantum mechanics , artificial intelligence , geodesy , geography