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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F10%3A00353286%21RIV11-MSM-61388963
rdf:type
n7:Vysledek skos:Concept
dcterms:description
More than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance of the triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed. More than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance of the triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed.
dcterms:title
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
skos:prefLabel
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
skos:notation
RIV/61388963:_____/10:00353286!RIV11-MSM-61388963
n3:aktivita
n8:P n8:Z
n3:aktivity
P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
n3:cisloPeriodika
9
n3:dodaniDat
n9:2011
n3:domaciTvurceVysledku
n4:7342209 n4:2932016
n3:druhVysledku
n11:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
289596
n3:idVysledku
RIV/61388963:_____/10:00353286
n3:jazykVysledku
n17:eng
n3:klicovaSlova
non covalent interactions; wave function theories; DFT
n3:klicoveSlovo
n12:DFT n12:wave%20function%20theories n12:non%20covalent%20interactions
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[200A8AAA830C]
n3:nazevZdroje
Chemical Reviews
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n10:LC512
n3:rokUplatneniVysledku
n9:2010
n3:svazekPeriodika
110
n3:tvurceVysledku
Riley, K. E. Pitoňák, Michal Jurečka, P. Hobza, Pavel
n3:wos
000281840400003
n3:zamer
n14:AV0Z40550506 n14:MSM6198959216
s:issn
0009-2665
s:numberOfPages
41