PMID- 28686834
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180312
LR  - 20180312
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 13
IP  - 8
DP  - 2017 Aug 8
TI  - Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of 
      Nodes and Energy Differences vs Gaussian Basis-Set Size.
PG  - 3626-3635
LID - 10.1021/acs.jctc.7b00537 [doi]
AB  - Convergence of fixed-node (FN) shape and FN diffusion Monte Carlo (FNDMC) 
      interaction energies is studied vs the Gaussian basis set saturation level in HF 
      and CH(4) dimers and one-determinant Slater-Jastrow trial wave functions (Psi(T)). 
      The tested 25 distinct basis sets obtained by stepwise trimming of aug-VDZ and 
      aug-VTZ bases suggest minimum basis set requirements to achieve reasonable 
      results. A single selected trimmed basis set, about 2 times smaller in size than 
      aug-VTZ, is extensively tested on a set of 12 noncovalent complexes including 
      formic acid dimer, benzene-methane, or coronene-H(2). The results indicate that 
      equivalent noncovalent FNDMC energy differences are available at costs lower than 
      assumed before. Additional insights from electron density differences and 
      comparison of dimer vs monomer Psi(T) nodes explain this observation.
FAU - Dubecky, Matus
AU  - Dubecky M
AD  - Department of Physics, Faculty of Science, University of Ostrava , 30. dubna 22, 
      701 03 Ostrava, Czech Republic.
AD  - ATRI, Faculty of Materials Science and Technology, Slovak University of 
      Technology , Paulinska 16, 917 24 Trnava, Slovakia.
LA  - eng
PT  - Journal Article
DEP - 20170726
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2017/07/08 06:00
MHDA- 2017/07/08 06:01
CRDT- 2017/07/08 06:00
PHST- 2017/07/08 06:00 [pubmed]
PHST- 2017/07/08 06:01 [medline]
PHST- 2017/07/08 06:00 [entrez]
AID - 10.1021/acs.jctc.7b00537 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2017 Aug 8;13(8):3626-3635. doi: 10.1021/acs.jctc.7b00537. 
      Epub 2017 Jul 26.