DOI: 10.1063/1.1668632. Analytic second derivatives for general coupled-cluster and configuration-interaction models

Analytic second derivatives for general coupled-cluster and configuration-interaction models

10.1063/1.1668632

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Analytic second derivatives of energy for general coupled-cluster (CC) and configuration-interaction (CI) methods have been implemented using string-based many-body algorithms. Wave functions truncated at an arbitrary excitation level are considered. The presented method is applied to the calculation of CC and CI harmonic frequencies and nuclear magnetic resonance chemical shifts up to the full CI level for some selected systems. The present benchmarks underline the importance of higher excitations in high-accuracy calculations.

Bibliography

KÃ¡llay, M., & Gauss, J. (2004). Analytic second derivatives for general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics, 120(15), 6841â6848.

Authors 2

Mihály Kállay (first)
Jürgen Gauss (additional)

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Dates

Type	When
Created	21 years, 5 months ago (March 29, 2004, 6:10 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 5:35 a.m.)
Indexed	3 days, 7 hours ago (Aug. 27, 2025, 11:36 a.m.)
Issued	21 years, 4 months ago (April 15, 2004)
Published	21 years, 4 months ago (April 15, 2004)
Published Print	21 years, 4 months ago (April 15, 2004)

Funders 0

None

BibTeX

@article{K_llay_2004, title={Analytic second derivatives for general coupled-cluster and configuration-interaction models}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1668632}, DOI={10.1063/1.1668632}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kállay, Mihály and Gauss, Jürgen}, year={2004}, month=apr, pages={6841–6848} }

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