0181540 - UFCH-W 20020172 RIV NL eng J - Journal Article
Jurečka, Petr - Hobza, Pavel
On the Convergence of the (.delta.ECCSD(T) -.delta.EMP2) Term for Complexes with Multiple H-bonds.
Chemical Physics Letters. Roč. 365, č. 1 (2002), s. 89-94. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : convergence * H-bonded and stacked structures
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.526, year: 2002

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.
Permanent Link: http://hdl.handle.net/11104/0001903