@article{366a4d3147704387b0240be4edfdcc12,
title = "Improving the performance of direct coupled cluster analytical gradients algorithms",
abstract = "The flexibility offered by the coupled cluster (CC) energy functional is exploited to solve for the CC T amplitudes and the CC response Λ amplitudes simultaneously as opposed to the traditional two-stage (first for T and then for Λ for the converged T) approach. We have shown numerically that the proposed scheme does not suffer from convergence failures or unmanageable increases in cost. The potential advantages of the proposed scheme for integral direct atomic orbital basis set CC formulations are discussed.",
author = "Perera, {S. Ajith} and Rozyczko, {Piotr B.} and Bartlett, {Rodney J.} and So Hirata",
note = "Funding Information: AP and RJB are supported by the United States Air Force Office of Scientific Research (AFOSR-F49620-01-0072). So Hirata thanks a support from U.S. Department of Energy, Offices of Basic Energy Sciences and Biological and Environmental Research. One of us (AP) would like to dedicate this paper to Prof. Rodney J. Bartlett on the occasion of his 60th birthday. AP cherishes the long and a very productive continuing association which started when AP joined the Bartlett group as a graduate student in the early 1990{\textquoteright}. It was my tremendous pleasure and honor to co-organize the meeting {\textquoteleft}{\textquoteleft}THE SYSTEMATIC TREATMENT OF ELECTRON CORRELATION: A CELEBRATION OF THE SCIENCE OF RODNEY J. BARTLETT{\textquoteright}{\textquoteright} at the Saint Simons Island Georgia. Rod, congratulations on the 60th, and looking forward to reconvene on the 70th birthday celebrations!",
year = "2005",
month = aug,
day = "10",
doi = "10.1080/00268970500137303",
language = "English (US)",
volume = "103",
pages = "2081--2083",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "15-16",
}