Stochastic search of molecular cluster interaction energy surfaces with coupled cluster quality prediction. The phenylacetylene dimer

Matthew A. Addicoat, Yoshifumi Nishimura, Takeshi Sato, Takao Tsuneda, Stephan Irle

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We report a stochastic search methodology on the basis of dispersion-augmented density functional theory (DFT), aimed at finding low energy isomers of the phenylacetylene dimer as well as methane and benzene dimers. Stochastic search of the molecular cluster interaction energy surfaces was carried out with the computationally inexpensive dispersion-augmented, third-order self-consistent charge density functional tight-binding (DFTB3-D) method, and energetically low-lying molecular cluster geometries were identified, including several that had previously been optimized at the MP2/cc-pVTZ level of theory and had single point interaction energies evaluated at the coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) level of theory in the complete basis set limit (Maity, S. et al. Phys. Chem. Chem. Phys 2011, 13, 16706). In addition, the search procedure identifies several additional low-energy isomers that map a reaction path, rotating one monomer through a full 360 relative to the first. We found that binding energies from long-range corrected functional combined with the local response dispersion correction (LC-BOP+LRD) yields binding energies that are within 1 kJ mol-1 of the CCSD(T)/CBS results for both π-stacked and CH···π structures. In contrast, other functionals and second-order Møller-Plesset perturbation methods favored one binding motif or the other and therefore are not ideal to describe a global potential energy surface.

Original languageEnglish
Pages (from-to)3848-3854
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume9
Issue number8
DOIs
Publication statusPublished - 2013 Aug 13
Externally publishedYes

Fingerprint

molecular clusters
Interfacial energy
Dimers
surface energy
dimers
Binding energy
Isomers
isomers
predictions
binding energy
Potential energy surfaces
Methane
interactions
Benzene
Charge density
functionals
Density functional theory
energy
methane
monomers

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Stochastic search of molecular cluster interaction energy surfaces with coupled cluster quality prediction. The phenylacetylene dimer. / Addicoat, Matthew A.; Nishimura, Yoshifumi; Sato, Takeshi; Tsuneda, Takao; Irle, Stephan.

In: Journal of Chemical Theory and Computation, Vol. 9, No. 8, 13.08.2013, p. 3848-3854.

Research output: Contribution to journalArticle

@article{259f273b27034824a4d8d93798b0fc85,
title = "Stochastic search of molecular cluster interaction energy surfaces with coupled cluster quality prediction. The phenylacetylene dimer",
abstract = "We report a stochastic search methodology on the basis of dispersion-augmented density functional theory (DFT), aimed at finding low energy isomers of the phenylacetylene dimer as well as methane and benzene dimers. Stochastic search of the molecular cluster interaction energy surfaces was carried out with the computationally inexpensive dispersion-augmented, third-order self-consistent charge density functional tight-binding (DFTB3-D) method, and energetically low-lying molecular cluster geometries were identified, including several that had previously been optimized at the MP2/cc-pVTZ level of theory and had single point interaction energies evaluated at the coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) level of theory in the complete basis set limit (Maity, S. et al. Phys. Chem. Chem. Phys 2011, 13, 16706). In addition, the search procedure identifies several additional low-energy isomers that map a reaction path, rotating one monomer through a full 360 relative to the first. We found that binding energies from long-range corrected functional combined with the local response dispersion correction (LC-BOP+LRD) yields binding energies that are within 1 kJ mol-1 of the CCSD(T)/CBS results for both π-stacked and CH···π structures. In contrast, other functionals and second-order M{\o}ller-Plesset perturbation methods favored one binding motif or the other and therefore are not ideal to describe a global potential energy surface.",
author = "Addicoat, {Matthew A.} and Yoshifumi Nishimura and Takeshi Sato and Takao Tsuneda and Stephan Irle",
year = "2013",
month = "8",
day = "13",
doi = "10.1021/ct4003515",
language = "English",
volume = "9",
pages = "3848--3854",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "8",

}

TY - JOUR

T1 - Stochastic search of molecular cluster interaction energy surfaces with coupled cluster quality prediction. The phenylacetylene dimer

AU - Addicoat, Matthew A.

AU - Nishimura, Yoshifumi

AU - Sato, Takeshi

AU - Tsuneda, Takao

AU - Irle, Stephan

PY - 2013/8/13

Y1 - 2013/8/13

N2 - We report a stochastic search methodology on the basis of dispersion-augmented density functional theory (DFT), aimed at finding low energy isomers of the phenylacetylene dimer as well as methane and benzene dimers. Stochastic search of the molecular cluster interaction energy surfaces was carried out with the computationally inexpensive dispersion-augmented, third-order self-consistent charge density functional tight-binding (DFTB3-D) method, and energetically low-lying molecular cluster geometries were identified, including several that had previously been optimized at the MP2/cc-pVTZ level of theory and had single point interaction energies evaluated at the coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) level of theory in the complete basis set limit (Maity, S. et al. Phys. Chem. Chem. Phys 2011, 13, 16706). In addition, the search procedure identifies several additional low-energy isomers that map a reaction path, rotating one monomer through a full 360 relative to the first. We found that binding energies from long-range corrected functional combined with the local response dispersion correction (LC-BOP+LRD) yields binding energies that are within 1 kJ mol-1 of the CCSD(T)/CBS results for both π-stacked and CH···π structures. In contrast, other functionals and second-order Møller-Plesset perturbation methods favored one binding motif or the other and therefore are not ideal to describe a global potential energy surface.

AB - We report a stochastic search methodology on the basis of dispersion-augmented density functional theory (DFT), aimed at finding low energy isomers of the phenylacetylene dimer as well as methane and benzene dimers. Stochastic search of the molecular cluster interaction energy surfaces was carried out with the computationally inexpensive dispersion-augmented, third-order self-consistent charge density functional tight-binding (DFTB3-D) method, and energetically low-lying molecular cluster geometries were identified, including several that had previously been optimized at the MP2/cc-pVTZ level of theory and had single point interaction energies evaluated at the coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) level of theory in the complete basis set limit (Maity, S. et al. Phys. Chem. Chem. Phys 2011, 13, 16706). In addition, the search procedure identifies several additional low-energy isomers that map a reaction path, rotating one monomer through a full 360 relative to the first. We found that binding energies from long-range corrected functional combined with the local response dispersion correction (LC-BOP+LRD) yields binding energies that are within 1 kJ mol-1 of the CCSD(T)/CBS results for both π-stacked and CH···π structures. In contrast, other functionals and second-order Møller-Plesset perturbation methods favored one binding motif or the other and therefore are not ideal to describe a global potential energy surface.

UR - http://www.scopus.com/inward/record.url?scp=84882321630&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84882321630&partnerID=8YFLogxK

U2 - 10.1021/ct4003515

DO - 10.1021/ct4003515

M3 - Article

VL - 9

SP - 3848

EP - 3854

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 8

ER -