Q-Chem 4.4 User’s Manual
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A Geometry Optimization with
Q-Chem
A.1 Introduction
A.2 Theoretical Background
A.3 Eigenvector-Following (EF) Algorithm
A.4 Delocalized Internal Coordinates
A.5 Constrained Optimization
A.6 Delocalized Internal Coordinates
A.7 GDIIS