Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach

Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach

Copyright © 2013 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 34(2013), 15 vom: 05. Juni, Seite 1291-310
1. Verfasser: Adhikari, Kalipada (VerfasserIn)
Weitere Verfasser: Chattopadhyay, Sudip, De, Barin Kumar, Sharma, Amitava, Nath, Ranendu Kumar, Sinha, Dhiman
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2013
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Ethylenes Carbon Monoxide 7U1EE4V452 ethylene 91GW059KN7 Nitrogen N762921K75 Acetylene OC7TV75O83
Beschreibung
Zusammenfassung:Copyright © 2013 Wiley Periodicals, Inc.
A valence-universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP-VUMRCC method, unlike the traditional VUMRCC theory, allows divergence-free homing-in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N-1) electron basis manifold involving virtual functions such as 2h-p and 3h-2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C2H4 and C2H2 (X = D,T), and N2 and CO (X = D,T,Q) with Dunning's cc-pVXZ bases have been investigated to determine all main and 2h-p shake-up and 3h-2p double shake-up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N-electron closed shell systems
Beschreibung:Date Completed 05.09.2014
Date Revised 26.04.2013
published: Print-Electronic
ErratumIn: J Comput Chem. 2013 Sep 15;34(24):2133
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.23255