Original paper
Block deformation analysis: Density matrix blocks as intramolecular deformation density
Volume: 41, Issue: 29, Pages: 2446 - 2458
Published: Aug 26, 2020
Abstract
Block deformation analysis as deformation density of atomic orbitals is introduced to analyze intramolecular interactions. In this respect, density matrix blocks in terms of natural atomic orbitals are employed to find interacting and noninteracting multicenter subsystem and extract the corresponding deformation density. Eigenanalysis of this deformation density is performed to result eigenvalues and eigenorbitals as displaced charge due to the...
Paper Details
Title
Block deformation analysis: Density matrix blocks as intramolecular deformation density
Published Date
Aug 26, 2020
Volume
41
Issue
29
Pages
2446 - 2458
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