Next Article in Journal / Special Issue
State-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular Applications
Previous Article in Journal / Special Issue
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2002, 3(6), 710-732; doi:10.3390/i3060710

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

Physical Chemistry Division, National Chemical Laboratory, Pune, India
*
Author to whom correspondence should be addressed.
Received: 18 December 2001 / Accepted: 10 April 2002 / Published: 30 June 2002
(This article belongs to the Special Issue Multireference Quantum Chemical Methods)
View Full-Text   |   Download PDF [151 KB, uploaded 19 June 2014]

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 HSMRCC method, as done by Helgaker, Jorgensen and Szalay. We derive explicit expressions upto third order energy derivatives. Using (2n + 1) and (2n + 2) rules, the cancellation of higher order derivatives of functional parameters that are not necessary according to these rules, is explicitly demonstated. Simplified expressions are presented. We discuss several aspects of the functional used and its potential implications.
Keywords: Energy Derivatives; Lagrange Multipliers; Constrained Variation; Hilbert Space Multi-Reference; Coupled Cluster Energy Derivatives; Lagrange Multipliers; Constrained Variation; Hilbert Space Multi-Reference; Coupled Cluster
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Shamasundar, K.R.; Pal, S. Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach. Int. J. Mol. Sci. 2002, 3, 710-732.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top