PMID- 26139028
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150917
LR  - 20150716
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 17
IP  - 29
DP  - 2015 Jul 15
TI  - Extensions and applications of the A24 data set of accurate interaction energies.
PG  - 19268-77
LID - 10.1039/c5cp03151f [doi]
AB  - The A24 data set (Rezac and Hobza, J. Chem. Theory Comput. 2013, 9, 2151-2155) is 
      a set of noncovalent complexes large enough to showcase various types of 
      interactions yet small enough to make highly accurate calculations possible. It 
      is intended for the testing of accurate computational methods which are then used 
      as a benchmark in larger model systems. In this work, we improve the best 
      estimate of the interaction energies in the set by updating their CCSD(T)/CBS and 
      CCSDT(Q) components with calculations in larger basis sets. The data set is then 
      used to test a large number of composite CCSD(T) approaches. Special attention is 
      paid to the use of the explicitly correlated MP2-F12 method in these composite 
      calculations. It is shown that an accuracy of 1-2% can be achieved with setups 
      applicable to larger molecules. The effect of frozen natural orbital 
      approximation on the accuracy of composite CCSD(T)/CBS calculations is also 
      quantified. In four trivially saturated complexes where CCSDT(Q)/CBS data are now 
      available, the convergence of the many-body correlation effects is assessed by 
      fixed-node diffusion Monte Carlo (FN-DMC) calculations. A good agreement is 
      achieved between FN-DMC and high-level coupled-cluster which represents an 
      important cross-check of both approaches.
FAU - Rezac, Jan
AU  - Rezac J
AD  - Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech 
      Republic, 166 10 Prague, Czech Republic. rezac@uochb.cas.cz.
FAU - Dubecky, Matus
AU  - Dubecky M
FAU - Jurecka, Petr
AU  - Jurecka P
FAU - Hobza, Pavel
AU  - Hobza P
LA  - eng
PT  - Journal Article
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2015/07/04 06:00
MHDA- 2015/07/04 06:01
CRDT- 2015/07/04 06:00
PHST- 2015/07/04 06:00 [entrez]
PHST- 2015/07/04 06:00 [pubmed]
PHST- 2015/07/04 06:01 [medline]
AID - 10.1039/c5cp03151f [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2015 Jul 15;17(29):19268-77. doi: 10.1039/c5cp03151f.