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Performance of the elongation method with larger basis sets
Author(s) -
Räther Gerd,
Aoki Yuriko,
Imamura Akira
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:1<35::aid-qua4>3.0.co;2-t
Subject(s) - elongation , gaussian , cluster (spacecraft) , basis (linear algebra) , coupled cluster , density functional theory , chemistry , polymer , molecular physics , atomic physics , polarization (electrochemistry) , full configuration interaction , statistical physics , computational chemistry , physics , materials science , configuration interaction , molecule , quantum mechanics , nuclear magnetic resonance , mathematics , geometry , computer science , excited state , metallurgy , ultimate tensile strength , programming language
The elongation method proposed by Imamura serves as a theoretical model for polymerization processes. It can now be used together with larger basis sets, Hartree–Fock and density functional methods from the Gaussian 94 package with direct self‐consistent field (SCF). This allows electronic structure calculation of elongating clusters with an efficiency superior to full cluster calculations and a precision superior to previous versions of our elongation method. Performance and accuracy compared with full cluster calculations on a regular polymer using the BLYP/6‐31G(d, p) method. Interaction energies of water and hydrogen fluoride polymers of increasing length are compared between HF, BLYP methods and 4‐31G, 6‐31G(d, p) basis sets: Diffuse and polarization functions have a large influence on the interaction energy on both polymers. Local density of states are calculated for different cluster lengths. They are in good agreement with full cluster calculations. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 35–47, 1999