Related Experiment Video
Updated: Feb 6, 2026

Harmonic Nanoparticles for Regenerative Research
Published on: May 1, 2014
Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules
Subodh S Khire1, Libero J Bartolotti2, Shridhar R Gadre1
1Interdisciplinary School of Scientific Computing, Savitribai Phule Pune University, Pune 411007, India.
Abstract:
Fragmentation methods offer an attractive alternative for ab initio treatment of large molecules and molecular clusters. However, balancing the accuracy and efficiency of these methods is a tight-rope-act. With this in view, we present an algorithm for automatic molecular fragmentation within Molecular Tailoring Approach (MTA) achieving this delicate balance. The automated code is tested out on a variety of molecules and clusters at the Hartree-Fock (HF)- and Møller-Plesset second order perturbation theory as well as density functional theory employing augmented Dunning basis sets. The results show remarkable accuracy and efficiency vis-à-vis the respective full calculations. Thus the present work forms an important step toward the development of an MTA-based black box code for implementation of HF as well as correlated quantum chemical calculations on large molecular systems.
Related Concept Videos
Harmonic Mean
Take the example of the speed of a car, which is the measure of the rate of distance traveled. If the vehicle traverses the same distance back-and-forth, its average speed equals the total distance traveled divided by the total time taken. However, if the car moves with varying speeds, then the arithmetic mean is more skewed...
Habitat Fragmentation
Improving Translational Accuracy
Improving Translational Accuracy
Uncertainty in Measurement: Accuracy and Precision
Accuracy and Precision

