Geometry optimization methods for modeling large molecules

Geometry optimization methods for modeling large molecules

Geometry optimization is an essential part of quantum chemical applications. The diversity of the scaling of different methods from linear to exponential implies that there are different requirements for a chosen optimization method. The proposed method aims to meet two requirements, good scaling with size and reliability, which would be a good match for redundant internal coordinate system-bas...

Introduction to Traditional Geometry Optimization Methods (supporting Documentation for Our Poster at Watoc '99 Entitled " Efficient Methods for Geometry Optimization of Large Molecules " )

Optimization of the structures of large molecules by quantum chemical methods requires stable, efficient, and therefore, elaborate optimization algorithms, usually in the framework of an over-complete, redundant internal coordinate system. Since the derivatives of the energy are calculated with respect to the Cartesian coordinates of the nuclei, they must be transformed into the internal coordi...

Geometry optimization, Binding of molecules

WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach

A web-interface for geometry optimization of large molecules using a linear scaling method, i.e., cardinality guided molecular tailoring approach (CG-MTA), is presented. CG-MTA is a cut-and-stitch, fragmentation-based method developed in our laboratory, for linear scaling of conventional ab initio techniques. This interface provides limited access to CG-MTA-enabled GAMESS. It can be used to obt...

Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies.

A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a large molecule at ab initio level of theory based on fragment set cardinality is presented. With this proposition, a general, cardinality-guided molecular tailoring approach (CG-MTA) for ab initio geometry optimization of large molecules is implemented. The method employs energy gradients extracted from fr...