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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00423175%21RIV14-AV0-61388963
rdf:type
skos:Concept n10:Vysledek
dcterms:description
Proper description of noncovalent interactions requires, among other things, the use of diffuse atomic orbital (AO) basis sets. However, the presence of diffuse functions, especially in extended molecular systems, can lead to linear dependent AO basis sets. This in turn results, for example, in molecular orbital optimization problems or, when dependencies are removed in unpredictable and possibly geometry-dependent accuracy fluctuations. In this work, an alternative approach is proposed which suffers no linear dependence problems and delivers comparably accurate noncovalent interaction energies. An algorithm is proposed and implemented to construct a grid of off-center s-type Gaussian functions surrounding the molecule; substituting the presence of atom-centered diffuse basis functions. While the number of basis functions in the grid is comparable to the number of diffuse basis functions in aug-cc-pVXZ (for each cardinality number %22X%22) basis sets for small molecular systems, the ratio becomes more favorable with increasing system size. The grid is constructed in a way that it is unique for a molecule (monomer) and, thus, independent of noncovalent complex/cluster geometry. The grid parameters, such as the density of grid points and s-function exponents, are obtained via optimization toward the S22 data set on the MP2 level. The quality, transferability, and versatility of the grid is tested on the S66 data set as well as on several cuts through the potential energy surface for noncovalent complexes, such as methyl-guanine ... methyl-cytosine conversion from stacked to hydrogen-bonded structure. Proper description of noncovalent interactions requires, among other things, the use of diffuse atomic orbital (AO) basis sets. However, the presence of diffuse functions, especially in extended molecular systems, can lead to linear dependent AO basis sets. This in turn results, for example, in molecular orbital optimization problems or, when dependencies are removed in unpredictable and possibly geometry-dependent accuracy fluctuations. In this work, an alternative approach is proposed which suffers no linear dependence problems and delivers comparably accurate noncovalent interaction energies. An algorithm is proposed and implemented to construct a grid of off-center s-type Gaussian functions surrounding the molecule; substituting the presence of atom-centered diffuse basis functions. While the number of basis functions in the grid is comparable to the number of diffuse basis functions in aug-cc-pVXZ (for each cardinality number %22X%22) basis sets for small molecular systems, the ratio becomes more favorable with increasing system size. The grid is constructed in a way that it is unique for a molecule (monomer) and, thus, independent of noncovalent complex/cluster geometry. The grid parameters, such as the density of grid points and s-function exponents, are obtained via optimization toward the S22 data set on the MP2 level. The quality, transferability, and versatility of the grid is tested on the S66 data set as well as on several cuts through the potential energy surface for noncovalent complexes, such as methyl-guanine ... methyl-cytosine conversion from stacked to hydrogen-bonded structure.
dcterms:title
Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems
skos:prefLabel
Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems
skos:notation
RIV/61388963:_____/13:00423175!RIV14-AV0-61388963
n10:predkladatel
n11:ico%3A61388963
n3:aktivita
n8:I
n3:aktivity
I
n3:cisloPeriodika
12
n3:dodaniDat
n12:2014
n3:domaciTvurceVysledku
n18:2932016
n3:druhVysledku
n7:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
93506
n3:idVysledku
RIV/61388963:_____/13:00423175
n3:jazykVysledku
n5:eng
n3:klicovaSlova
interaction energies; dimer; complexes; electron
n3:klicoveSlovo
n13:electron n13:complexes n13:dimer n13:interaction%20energies
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[169671E13D46]
n3:nazevZdroje
Journal of Chemical Theory and Computation
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n12:2013
n3:svazekPeriodika
9
n3:tvurceVysledku
Neogrády, P. Pitoňák, M. Melicherčík, M. Kellö, V. Hobza, Pavel
n3:wos
000328437500010
s:issn
1549-9618
s:numberOfPages
9
n9:doi
10.1021/ct400692b