NWChem Global Minimum: A Practical Guide
Finding the absolute lowest-energy structure (global minimum) for a molecule is crucial in computational chemistry. This guide provides a step-by-step approach to verifying whether a geometry obtained using NWChem truly represents the global minimum. We'll focus on practical strategies, combining theoretical understanding with hands-on techniques. Getting Started: Geometry Optimization in NWChem The initial step involves optimizing your molecular geometry using NWChem. This process refines the initial molecular structure to locate a lower-energy conformation....