On the Convergence of the (.delta.ECCSD(T) -.delta.EMP2) Term for Complexes with Multiple H-bonds
1.
SYSNO ASEP
0181540
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
On the Convergence of the (.delta.ECCSD(T) -.delta.EMP2) Term for Complexes with Multiple H-bonds
Author(s)
Jurečka, Petr (UFCH-W) Hobza, Pavel (UFCH-W)
Source Title
Chemical Physics Letters. - : Elsevier
- ISSN 0009-2614
Roč. 365, č. 1 (2002), s. 89-94
Number of pages
6 s.
Language
eng - English
Country
NL - Netherlands
Keywords
convergence ; H-bonded and stacked structures
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ
AV0Z4040901 - UFCH-W
Annotation
The MP2 and CCSD(T) interaction energies of the following cyclic complexes were studied: formic acid dimer(FO-FO), formamide dimer (FA-FA), formamidine dimer (FI-FI), formamide...formamidine complex (FA-FI) and the formamidinoaldehyde...aminoformamide (Fl-AF) complex. various AO basis sets up to the cc-pVTZ were investigated. Becaause the latter one performs well also for stacked complexes it can be recommended for evaluation of the correction term of extended complexes possessing both H-bonded and stacked structures.
