Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach

Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach

Abstract: In this paper, we present formulation based on constrained variational approach to compute higher energy derivatives upto third order in Hilbert Space Multi-Reference Coupled Cluster (HSMRCC) Theory. This is done through the use of a functional with Lagrange multipliers corresponding to HS...

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Bibliographic Details
Main Authors: Sourav Pal, K. R. Shamasundar
Format: Article
Language:English
Published: MDPI AG 2002-06-01
Series:International Journal of Molecular Sciences
Subjects:
Energy Derivatives
Lagrange Multipliers
Constrained Variation
Hilbert Space Multi-Reference
Coupled Cluster
Online Access:http://www.mdpi.com/1422-0067/3/6/710/

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http://www.mdpi.com/1422-0067/3/6/710/

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