Q-Chem 5.1 User’s Manual
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B
AOInts
B.1 Introduction
B.2 Historical Perspective
B.3
AOInts
: Calculating ERIs with
Q-Chem
B.4 Shell-Pair Data
B.5 Shell-Quartets and Integral Classes
B.6 Fundamental ERI
B.7 Angular Momentum Problem
B.8 Contraction Problem
B.9 Quadratic Scaling
B.10 Algorithm Selection
B.11 More Efficient Hartree–Fock Gradient and Hessian Evaluations
B.12 User-Controllable Variables