PMID- 26589147
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151124
LR  - 20151121
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 9
IP  - 10
DP  - 2013 Oct 8
TI  - Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical 
      Accuracy.
PG  - 4287-92
LID - 10.1021/ct4006739 [doi]
AB  - An accurate description of noncovalent interaction energies is one of the most 
      challenging tasks in computational chemistry. To date, nonempirical CCSD(T)/CBS 
      has been used as a benchmark reference. However, its practical use is limited due 
      to the rapid growth of its computational cost with the system complexity. Here, 
      we show that the fixed-node diffusion Monte Carlo (FN-DMC) method with a more 
      favorable scaling is capable of reaching the CCSD(T)/CBS within subchemical 
      accuracy (<0.1 kcal/mol) on a testing set of six small noncovalent complexes 
      including the water dimer. In benzene/water, benzene/methane, and the T-shape 
      benzene dimer, FN-DMC provides interaction energies that agree within 0.25 
      kcal/mol with the best available CCSD(T)/CBS estimates. The demonstrated 
      predictive power of FN-DMC therefore provides new opportunities for studies of 
      the vast and important class of medium/large noncovalent complexes.
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.
FAU - Jurecka, Petr
AU  - Jurecka P
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.
FAU - Derian, Rene
AU  - Derian R
AD  - Institute of Physics, Slovak Academy of Sciences , Dubravska cesta 9, 845 11 
      Bratislava, Slovakia.
FAU - Hobza, Pavel
AU  - Hobza P
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.
AD  - Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech 
      Republic , Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
FAU - Otyepka, Michal
AU  - Otyepka 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.
FAU - Mitas, Lubos
AU  - Mitas L
AD  - Department of Physics and CHiPS, North Carolina State University , Raleigh, North 
      Carolina 27695, United States.
LA  - eng
PT  - Journal Article
DEP - 20130906
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2013/10/08 00:00
MHDA- 2013/10/08 00:01
CRDT- 2015/11/22 06:00
PHST- 2015/11/22 06:00 [entrez]
PHST- 2013/10/08 00:00 [pubmed]
PHST- 2013/10/08 00:01 [medline]
AID - 10.1021/ct4006739 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2013 Oct 8;9(10):4287-92. doi: 10.1021/ct4006739. Epub 2013 
      Sep 6.