PMID- 25170978
OWN - NLM
STAT- MEDLINE
DCOM- 20150521
LR  - 20140911
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 16
IP  - 38
DP  - 2014 Oct 14
TI  - Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining 
      benchmark accuracy.
PG  - 20915-23
LID - 10.1039/c4cp02093f [doi]
AB  - Reliable theoretical prediction of noncovalent interaction energies, which are 
      important e.g. in drug-design and hydrogen-storage applications, is one of the 
      longstanding challenges of contemporary quantum chemistry. In this respect, the 
      fixed-node diffusion Monte Carlo (FN-DMC) method is a promising alternative to 
      the commonly used "gold standard" coupled-cluster CCSD(T)/CBS method due to its 
      benchmark accuracy and favourable scaling, in contrast to other correlated wave 
      function approaches. This work is focused on the analysis of protocols and 
      possible trade-offs for FN-DMC estimations of noncovalent interaction energies, 
      and proposes an efficient yet accurate computational protocol using simplified 
      explicit correlation terms with a favorable O(N(3)) scaling. It achieves results 
      in excellent agreement (mean unsigned error  approximately 0.2 kcal mol(-1)) with respect to 
      the CCSD(T)/CBS data on a number of complexes, including benzene/hydrogen, the 
      T-shape benzene dimer, stacked adenine-thymine complex and a set of small 
      noncovalent complexes (A24). The high accuracy and reduced computational costs 
      predestinate the reported protocol for practical interaction energy calculations 
      of large noncovalent complexes, where the CCSD(T)/CBS is prohibitively expensive.
FAU - Dubecky, Matus
AU  - Dubecky M
AD  - Regional Centre of Advanced Technologies and Materials, Department of Physical 
      Chemistry, Faculty of Science, Palacky University Olomouc, tr. 17 listopadu 12, 
      771 46 Olomouc, Czech Republic. matus.dubecky@upol.cz petr.jurecka@upol.cz.
FAU - Derian, Rene
AU  - Derian R
FAU - Jurecka, Petr
AU  - Jurecka P
FAU - Mitas, Lubos
AU  - Mitas L
FAU - Hobza, Pavel
AU  - Hobza P
FAU - Otyepka, Michal
AU  - Otyepka M
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20140829
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
MH  - Benchmarking
MH  - Computer Simulation
MH  - *Models, Chemical
MH  - *Models, Molecular
MH  - *Models, Statistical
MH  - *Monte Carlo Method
MH  - *Quantum Theory
MH  - *Software
EDAT- 2014/08/30 06:00
MHDA- 2015/05/23 06:00
CRDT- 2014/08/30 06:00
PHST- 2014/08/30 06:00 [entrez]
PHST- 2014/08/30 06:00 [pubmed]
PHST- 2015/05/23 06:00 [medline]
AID - 10.1039/c4cp02093f [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2014 Oct 14;16(38):20915-23. doi: 10.1039/c4cp02093f. Epub 
      2014 Aug 29.