Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

We describe an efficient implementation of the partition of the second‐order Møller–Plesset (MP2) correlation energy within the interacting quantum atoms (IQA) energy decomposition. We simplify the IQA integration bottleneck by considering only the occupied to virtual elements of the second order re...

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Bibliographic Details

Published in:	Journal of computational chemistry Vol. 41; no. 13; pp. 1234 - 1241
Main Authors:	Casals‐Sainz, José Luis, Guevara‐Vela, José Manuel, Francisco, Evelio, Rocha‐Rinza, Tomás, Martín Pendás, Ángel
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 15-05-2020 Wiley Subscription Services, Inc
Subjects:	Correlation Decomposition electronic correlation interacting quantum atoms MP2 Partitions electronic correlation MP2 interacting quantum atoms
Online Access:	Get full text
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