Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2

The Journal of Chemical Physics
Laimutis BytautasKlaus Ruedenberg

Abstract

The present study further explores the concept of the seniority number (Ω) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of Ω in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of Ω in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyond minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N2 (6-31G), C2 (6-31G), and Be2 (cc-pVTZ). We find that the potential energy profile for H2O dissociation can be reasonably well de...Continue Reading

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Citations

Jul 11, 2016·The Journal of Chemical Physics·Diego R AlcobaPablo Capuzzi
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Jul 3, 2020·The Journal of Chemical Physics·Karol Kowalski, Nicholas P Bauman
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Aug 12, 2017·The Journal of Chemical Physics·Apostolos Kalemos
Nov 11, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Daniele VarsanoEmanuele Coccia
Jan 3, 2020·The Journal of Chemical Physics·Nam VuA Eugene DePrince
Feb 21, 2021·The Journal of Chemical Physics·Armin KhamoshiGustavo E Scuseria
Mar 24, 2021·The Journal of Chemical Physics·Rishab DuttaGustavo E Scuseria

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