Related Experiment Video
Updated: Feb 8, 2026

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
Published on: March 1, 2020
A near-linear scaling equation of motion coupled cluster method for ionized states
Achintya Kumar Dutta1, Masaaki Saitow1, Christoph Riplinger2
1Max-Planck-Institut für Chemische Energiekonversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr, Germany.
Abstract:
In this work, a domain-based local pair natural orbital (DLPNO) version of the equation of motion coupled cluster theory with single and double excitations for ionization potentials (IP-EOM-CCSD) equations has been formulated and implemented. The method uses ground state localized occupied and pair natural virtual orbitals and applies the DLPNO machinery to arrive at a linear scaling implementation of the IP-EOM-CCSD method. The accuracy of the method is controllable using ground state truncation parameters. Using default thresholds, the method predicts ionization potential (IP) values with good accuracy (mean absolute error of 0.08 eV). We demonstrate that our code can be used to compute IP values for systems with more than 1000 atoms and 10 000 basis functions.
Related Concept Videos
Linear Equations
Linear Differential Equations
Equation of Motion: General Plane motion
Moreover, the body's center of mass experiences a rotational effect as a result of these couple moments. This rotation can be articulated as the...
Application of the Linear Momentum Equation
The goal is to determine the force components in the x and y directions to hold the pipe in place. Since...
Projectile Motion: Equations
Any projectile motion problem can be solved by using the following strategy:
Equations of Wave Motion

