Sella, an open-source automation-friendly molecular saddle point optimizer
Work
Year: 2022
Type: preprint
Abstract: We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the proc... more
Institution Sandia National Laboratories
Cites: 42
Cited by: 2
Related to: 10
Citation percentile (by year/subfield): 73.78
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Sustainable Development Goal Affordable and clean energy
Open Access status: green
Funder Basic Energy Sciences