Q-Chem 5.1 User’s Manual
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10 Exploring Potential Energy Surfaces: Searches for Critical Points and Molecular Dynamics
10.1 Equilibrium Geometries and Transition-State Structures
10.2 Improved Algorithms for Transition-Structure Optimization
10.3 Constrained Optimization
10.4 Potential Energy Scans
10.5 Intrinsic Reaction Coordinate
10.6 Nonadiabatic Couplings and Optimization of Minimum-Energy Crossing Points
10.7
Ab Initio
Molecular Dynamics
10.8
Ab initio
Path Integrals