2005
DOI: 10.1016/j.future.2004.09.027
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Incorporation of middleware and grid technologies to enhance usability in Computational Chemistry applications

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Cited by 11 publications
(5 citation statements)
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“…Extensions for the specific computational chemistry domain are currently being developed (Refs. ). The main limitation of CML, concerning the present topic, is associated with the fact that it is primarily designed for molecular structures and chemical reactions.…”
Section: The Qc/qd Scientific Domainmentioning
confidence: 97%
“…Extensions for the specific computational chemistry domain are currently being developed (Refs. ). The main limitation of CML, concerning the present topic, is associated with the fact that it is primarily designed for molecular structures and chemical reactions.…”
Section: The Qc/qd Scientific Domainmentioning
confidence: 97%
“…In the present work E limit all will be set equal to E all [5,5,5]. For the purpose of the data analysis, we define a quantity DE all [JKBAS, CBAS, CABS], given by the expression …”
Section: Jkbas Cbas Cabsmentioning
confidence: 99%
“…From Table 3 we see that the F12 energy correction e F12 converges nicely with increasing basis set quality. The values listed for one particular choice of orbital basis (BAS) show the error for e F12 for all isomers and for all combinations of auxiliary basis sets relative to the (near-)complete basis set E all [5,5,5] reference. Whereas at the double-level the maximum absolute error for e F12 is 0.632 kJ mol À1 , it amounts to only 0.278 and 0.079 kJ mol À1 at the triple-and quadruplelevels.…”
Section: Molecular Physics 2529mentioning
confidence: 99%
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“…A somewhat similar effort 17 to develop a Web portal for submitting ab initio calculations with Gamess 9 is performed under the National Science Foundation Middleware Initiative 18 project. Although, this effort is more focused on improving the usability of executing simple workflows consisting of common tasks in ab initio quantum chemical studies.…”
Section: Introductionmentioning
confidence: 99%