Pub Date : 2005-03-06DOI: 10.1163/1574040054861267
E. Caron, F. Desprez, M. Daydé, A. Hurault, M. Pantel
The main goal of the Grid-TLSE project is to design an expert site that provides an easy access to a number of sparse matrix solver packages allowing their comparative analysis on user-submitted problems, as well as on matrices from collections also available on the site. The site provide user assistance in choosing the right solver for its problems and appropriate values for the solver parameters. A computational Grid is used to deal with all the runs arising from user requests. After an overview of the project, we discuss on some of the main difficulties we face in Grid-TLSE: considering the amount of softwares that will be available, facilitating to facilitate their deployment and their exploitation over a Grid is crucial. We make use of an abstract meta-data based description of solvers and have introduced the concept of scenario, i.e. a high-level user assistance description that provides ways of discovering automatically the most appropriate solvers based on their description. The scenarios are used for generating the dynamic workflows that will be executed over the Grid and take advantage of some of the features available in the DIET Grid middleware. We also report on the introduction of a semantic-based component model for efficient service trading.
{"title":"On Deploying Scientific Software within the Grid-TLSE Project","authors":"E. Caron, F. Desprez, M. Daydé, A. Hurault, M. Pantel","doi":"10.1163/1574040054861267","DOIUrl":"https://doi.org/10.1163/1574040054861267","url":null,"abstract":"The main goal of the Grid-TLSE project is to design an expert site that provides an easy access to a number of sparse matrix solver packages allowing their comparative analysis on user-submitted problems, as well as on matrices from collections also available on the site. The site provide user assistance in choosing the right solver for its problems and appropriate values for the solver parameters. A computational Grid is used to deal with all the runs arising from user requests. After an overview of the project, we discuss on some of the main difficulties we face in Grid-TLSE: considering the amount of softwares that will be available, facilitating to facilitate their deployment and their exploitation over a Grid is crucial. We make use of an abstract meta-data based description of solvers and have introduced the concept of scenario, i.e. a high-level user assistance description that provides ways of discovering automatically the most appropriate solvers based on their description. The scenarios are used for generating the dynamic workflows that will be executed over the Grid and take advantage of some of the features available in the DIET Grid middleware. We also report on the introduction of a semantic-based component model for efficient service trading.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"33 1","pages":"85-92"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74419931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/157404005776611330
Sandeep Nigam, C. Majumder, S. K. Kulshreshtha
Ab initio calculations were performed to asses the aromatic behavior of mixed tetramer neutral cluster (Be2N2, Be2P2, Mg2N2, Mg2P2). Harmonic vibrational analysis has been performed to ensure the stability of the optimized geometries. The analysis of structure, vibrational frequencies, and molecular orbitals indicates that all these tetramer favor planar atomic configuration as the lowest energy structure and exhibit the characteristics of aromaticity (planarity and two π- electrons in the delocalized molecular orbital). Other than this, the aromatic character of these clusters has been verified based on established criteria of aromaticity such as chemical (extra stability), and magnetic criteria i.e. by calculating Nuclear Independent Chemical Shift (NICS) at the ring centers. The extra electronic stability of these clusters towards donating or accepting of electrons is also reflected in the calculated large ionization potential and low electron affinity
{"title":"Ab initio studies on the aromaticity of mixed tetramer neutral clusters","authors":"Sandeep Nigam, C. Majumder, S. K. Kulshreshtha","doi":"10.1163/157404005776611330","DOIUrl":"https://doi.org/10.1163/157404005776611330","url":null,"abstract":"Ab initio calculations were performed to asses the aromatic behavior of mixed tetramer neutral cluster (Be2N2, Be2P2, Mg2N2, Mg2P2). Harmonic vibrational analysis has been performed to ensure the stability of the optimized geometries. The analysis of structure, vibrational frequencies, and molecular orbitals indicates that all these tetramer favor planar atomic configuration as the lowest energy structure and exhibit the characteristics of aromaticity (planarity and two π- electrons in the delocalized molecular orbital). Other than this, the aromatic character of these clusters has been verified based on established criteria of aromaticity such as chemical (extra stability), and magnetic criteria i.e. by calculating Nuclear Independent Chemical Shift (NICS) at the ring centers. The extra electronic stability of these clusters towards donating or accepting of electrons is also reflected in the calculated large ionization potential and low electron affinity","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"15 1","pages":"240-245"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81861600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/157404005776611457
Sougata Pal, Biplab Goswami, P. Sarkar
We present the results of our theoretical calculation on structural, electronic and optical properties of rock-salt ZnnSn clusters as a function of size of the clusters. We have focused on the variation of Mulliken populations, electronic energy levels, band gap and stability as a function of size for rock-salt derived ZnS clusters. We have also compared the structural and electronic properties of rock-salt derived clusters with those of zinc-blende and wurtzite clusters, previously studied
{"title":"A theoretical study on size-dependent properties of rock-salt ZnS clusters","authors":"Sougata Pal, Biplab Goswami, P. Sarkar","doi":"10.1163/157404005776611457","DOIUrl":"https://doi.org/10.1163/157404005776611457","url":null,"abstract":"We present the results of our theoretical calculation on structural, electronic and optical properties of rock-salt ZnnSn clusters as a function of size of the clusters. We have focused on the variation of Mulliken populations, electronic energy levels, band gap and stability as a function of size for rock-salt derived ZnS clusters. We have also compared the structural and electronic properties of rock-salt derived clusters with those of zinc-blende and wurtzite clusters, previously studied","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"15 1","pages":"297-303"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87316864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/157404005776611420
P. Calaminici, R. Flores-Moreno, A. Köster
Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O&minus were studied in order to determine the ground state structures. For both systems a planar C2v structure with an edge-bound oxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.
{"title":"A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O","authors":"P. Calaminici, R. Flores-Moreno, A. Köster","doi":"10.1163/157404005776611420","DOIUrl":"https://doi.org/10.1163/157404005776611420","url":null,"abstract":"Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O&minus were studied in order to determine the ground state structures. For both systems a planar C2v structure with an edge-bound oxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"42 1","pages":"164-171"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76214705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/1574040053326325
S. Rajasekaran
Given a weighted graph G (V, E), a minimum spanning tree for G can be obtained in linear time using a randomized algorithm or nearly linear time using a deterministic algorithm. Given n points in the plane, we can construct a graph with these points as nodes and an edge between every pair of nodes. The weight on any edge is the Euclidean distance between the two points. Finding a minimum spanning tree for this graph is known as the Euclidean minimum spanning tree problem (EMSTP). The minimum spanning tree algorithms alluded to before will run in time O(n2) (or nearly O(n2)) on this graph. In this note we point out that it is possible to devise simple algorithms for EMSTP in k-dimensions (for any constant k) whose expected run time is O(n), under the assumption that the points are uniformly distributed in the space of interest.
{"title":"On the Euclidean Minimum Spanning Tree Problem","authors":"S. Rajasekaran","doi":"10.1163/1574040053326325","DOIUrl":"https://doi.org/10.1163/1574040053326325","url":null,"abstract":"Given a weighted graph G (V, E), a minimum spanning tree for G can be obtained in linear time using a randomized algorithm or nearly linear time using a deterministic algorithm. Given n points in the plane, we can construct a graph with these points as nodes and an edge between every pair of nodes. The weight on any edge is the Euclidean distance between the two points. Finding a minimum spanning tree for this graph is known as the Euclidean minimum spanning tree problem (EMSTP). The minimum spanning tree algorithms alluded to before will run in time O(n2) (or nearly O(n2)) on this graph. In this note we point out that it is possible to devise simple algorithms for EMSTP in k-dimensions (for any constant k) whose expected run time is O(n), under the assumption that the points are uniformly distributed in the space of interest.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"64 1","pages":"11-14"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85030582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/1574040053326307
Thierry Haquin, Christine Rochange, P. Sainrat
All current processors are using branch prediction in order to better exploit the pipeline. Branch prediction is based on limited size tables and thus several branches are sharing the same entry which is made of a simple 2-bit counter. This is called aliasing. Aliased branch predictors are subject to destructive interferences and removing them by the addition of a tag identifying precisely a branch to a 2-bit counter is prohibitive. An entry of our prediction table is made of several counters which predict a sequence of consecutive correlated branches and not only one. Thus, a tag can be added to an entry at a lower cost since the tag is shared by several branches. Each time a sequence is retrieved in the prediction table, it provides several predictions. An annex tagless predictor is solicited when a sequence is not found in the sequence table. Collisions are avoided in the sequence table but, to achieve a misprediction rate as low as the one of the current uptodate predictors, several tables should be used, each table being indexed through a different branch history length. Among the predictions provided by the sequences, a priority mechanism selects the most accurate i.e.the one provided by the table with the longest history. Finally, having tagged entries allows us to implement an intelligent system that dynamically adapts the branch history lengths according to the applications.
{"title":"CBSP: A Predictor of Sequences of Correlated Branches: A Way to Reduce Aliasing in Branch Prediction Tables","authors":"Thierry Haquin, Christine Rochange, P. Sainrat","doi":"10.1163/1574040053326307","DOIUrl":"https://doi.org/10.1163/1574040053326307","url":null,"abstract":"All current processors are using branch prediction in order to better exploit the pipeline. Branch prediction is based on limited size tables and thus several branches are sharing the same entry which is made of a simple 2-bit counter. This is called aliasing. Aliased branch predictors are subject to destructive interferences and removing them by the addition of a tag identifying precisely a branch to a 2-bit counter is prohibitive. An entry of our prediction table is made of several counters which predict a sequence of consecutive correlated branches and not only one. Thus, a tag can be added to an entry at a lower cost since the tag is shared by several branches. Each time a sequence is retrieved in the prediction table, it provides several predictions. An annex tagless predictor is solicited when a sequence is not found in the sequence table. Collisions are avoided in the sequence table but, to achieve a misprediction rate as low as the one of the current uptodate predictors, several tables should be used, each table being indexed through a different branch history length. Among the predictions provided by the sequences, a priority mechanism selects the most accurate i.e.the one provided by the table with the longest history. Finally, having tagged entries allows us to implement an intelligent system that dynamically adapts the branch history lengths according to the applications.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"57 1","pages":"15-29"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84881309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/157404005776611385
G. L. Gutsev, M. Mochena, C. W. Bauschlicher
The lowest energy states of NFe4N, NFe4O, Fe4N2, Fe4NO, and CFe4O, along with their singly negatively and positively charged ions, are optimized using density functional theory with generalized gradient approximation for the exchange-correlation functional (DFT-GGA). It is found that NO attaches dissociatively, independent of the charge on the Fe4 cluster, while N2 attaches dissociatively to Fe4 and Fe4−, but associatively to Fe4+. CO attaches associatively independent of the cluster charge. The results of these computations, along with the results of previous calculations, are used for evaluating the energetics of Fe4A+B→Fe4C +D, where A, B, C, and D are C, O, N, their dimers, or NCO. A strong dependence on the order of attachment of reagents to the Fe4 cluster is observed. For example, the Fe4CO+O2→Fe4O+CO2 is highly exothermic (-4.48 eV), while the complimentary reaction Fe4O2 + CO → Fe4O+CO2 is endothermic (+0.43 eV).
{"title":"Dissociative and Associative Attachment of CO, N2, and NO to Iron Clusters Fe4, Fe4–, and Fe4+","authors":"G. L. Gutsev, M. Mochena, C. W. Bauschlicher","doi":"10.1163/157404005776611385","DOIUrl":"https://doi.org/10.1163/157404005776611385","url":null,"abstract":"The lowest energy states of NFe4N, NFe4O, Fe4N2, Fe4NO, and CFe4O, along with their singly negatively and positively charged ions, are optimized using density functional theory with generalized gradient approximation for the exchange-correlation functional (DFT-GGA). It is found that NO attaches dissociatively, independent of the charge on the Fe4 cluster, while N2 attaches dissociatively to Fe4 and Fe4−, but associatively to Fe4+. CO attaches associatively independent of the cluster charge. The results of these computations, along with the results of previous calculations, are used for evaluating the energetics of Fe4A+B→Fe4C +D, where A, B, C, and D are C, O, N, their dimers, or NCO. A strong dependence on the order of attachment of reagents to the Fe4 cluster is observed. For example, the Fe4CO+O2→Fe4O+CO2 is highly exothermic (-4.48 eV), while the complimentary reaction Fe4O2 + CO → Fe4O+CO2 is endothermic (+0.43 eV).","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"51 1","pages":"220-229"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86015205","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/157404005776611466
Z. Slanina, F. Uhlík, Shyi-Long Lee, L. Adamowicz, S. Nagase
There is one factor in relative stabilities of isomeric fullerenes that has rarely been studied so far – contribution of excited electronic states. The contribution is clearly defined by the electronic partition function, supposing the related excitation energies can be evaluated. As temperatures in fullerene synthesis are high, the term should be taken into account. In this report the problem is studied on four isomeric systems. The first system is the set of five IPR (isolated pentagon rule) isomers of C78, relatively well known from experiment. The second system studied is a model set of four isomers of Mg@C72 (not yet isolated species). The third case consists of seven IPR isomers of C80. The last set is formed by six C74 cages. The electronic excitation energies are computed by limited configuration interaction (CI) approach, mostly with the ZINDO semiempirical method. Isomers of Mg@C72 are evaluated by means of the single-excitation CI or CI-Singles (CIS) in the standard LanL2DZ basis set. It is found that the electronic partition function can cause significant changes in the computed equilibrium relative concentrations of isomers at high temperatures. Metallofullerenes are more likely candidates for such enhanced effects.
在同分异构体富勒烯的相对稳定性中，有一个因素迄今很少被研究，那就是激发态的贡献。假设相关的激发能可以计算，则电子配分函数可以清楚地定义这种贡献。由于富勒烯合成的温度很高，因此应考虑到这一术语。本文研究了四种同分异构体的这一问题。第一个体系是C78的5个IPR(孤立五边形规则)异构体的集合，从实验中比较熟悉。研究的第二个系统是一个模型集的四个异构体Mg@C72(尚未分离的物种)。第三种情况由C80的7个IPR异构体组成。最后一组由6个C74笼组成。电子激发能的计算主要采用有限组态相互作用(CI)方法，多采用ZINDO半经验方法。通过在标准LanL2DZ基集中的单激发CI或CI- single (CIS)来评价Mg@C72的异构体。结果表明，电子配分函数可引起高温下计算的同分异构体平衡相对浓度的显著变化。金属富勒烯更有可能产生这种增强效应。
{"title":"Enhancement of fullerene stabilities from excited electronic states","authors":"Z. Slanina, F. Uhlík, Shyi-Long Lee, L. Adamowicz, S. Nagase","doi":"10.1163/157404005776611466","DOIUrl":"https://doi.org/10.1163/157404005776611466","url":null,"abstract":"There is one factor in relative stabilities of isomeric fullerenes that has rarely been studied so far – contribution of excited electronic states. The contribution is clearly defined by the electronic partition function, supposing the related excitation energies can be evaluated. As temperatures in fullerene synthesis are high, the term should be taken into account. In this report the problem is studied on four isomeric systems. The first system is the set of five IPR (isolated pentagon rule) isomers of C78, relatively well known from experiment. The second system studied is a model set of four isomers of Mg@C72 (not yet isolated species). The third case consists of seven IPR isomers of C80. The last set is formed by six C74 cages. The electronic excitation energies are computed by limited configuration interaction (CI) approach, mostly with the ZINDO semiempirical method. Isomers of Mg@C72 are evaluated by means of the single-excitation CI or CI-Singles (CIS) in the standard LanL2DZ basis set. It is found that the electronic partition function can cause significant changes in the computed equilibrium relative concentrations of isomers at high temperatures. Metallofullerenes are more likely candidates for such enhanced effects.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"1 5 1","pages":"304-312"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85523517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/157404005776611295
F. Calvo, M. Benali, V. Gerbaud, M. Hemati
The structures of clusters of spherical and homogeneous particles are investigated using a combination of global optimization methods. The pair wise potential between particles is integrated exactly from elementary Lennard-Jones interactions, and the use of reduced units allows us to get insight into the effects of the particle diameter. As the diameter increases, the potential becomes very sharp, and the cluster structure generally changes from icosahedral (small radius) to close-packed cubic (large radius), possibly through intermediate decahedral shapes. The results are interpreted in terms of the effective range of the potential.
{"title":"Close-packing transitions in clusters of Lennard-Jones spheres","authors":"F. Calvo, M. Benali, V. Gerbaud, M. Hemati","doi":"10.1163/157404005776611295","DOIUrl":"https://doi.org/10.1163/157404005776611295","url":null,"abstract":"The structures of clusters of spherical and homogeneous particles are investigated using a combination of global optimization methods. The pair wise potential between particles is integrated exactly from elementary Lennard-Jones interactions, and the use of reduced units allows us to get insight into the effects of the particle diameter. As the diameter increases, the potential becomes very sharp, and the cluster structure generally changes from icosahedral (small radius) to close-packed cubic (large radius), possibly through intermediate decahedral shapes. The results are interpreted in terms of the effective range of the potential.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"100 1","pages":"183-191"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85799103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2005-03-06DOI: 10.1163/1574040054861249
P. Karamanis, G. Maroulis
We report calculations of the interaction dipole moment and polarizability for the HeNe heterodiatom. Our results are extracted from finite-field Moller-Plesset perturbation theory and coupled cluster calculations with a large, flexible Gaussian-type basis set. At post-Hartree-Fock level, the interaction dipole moment is method-sensitive for relatively short internuclear separations R/a0 while the interaction polarizability becomes rapidly method-insensitive for R/a0 > 2.5.
{"title":"How Important are High-Level ab initio Treatments for the Interaction Dipole Moment and Polarizability of Hene?","authors":"P. Karamanis, G. Maroulis","doi":"10.1163/1574040054861249","DOIUrl":"https://doi.org/10.1163/1574040054861249","url":null,"abstract":"We report calculations of the interaction dipole moment and polarizability for the HeNe heterodiatom. Our results are extracted from finite-field Moller-Plesset perturbation theory and coupled cluster calculations with a large, flexible Gaussian-type basis set. At post-Hartree-Fock level, the interaction dipole moment is method-sensitive for relatively short internuclear separations R/a0 while the interaction polarizability becomes rapidly method-insensitive for R/a0 > 2.5.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"56 1","pages":"117-121"},"PeriodicalIF":0.0,"publicationDate":"2005-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87067844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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