The role of databases in support of computational chemistry calculations
The role of databases in support of computational chemistry calculations
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DOI：
10.1002/(sici)1096-987x(199610)17:13
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发表时间：
1996-10
影响因子：
3
通讯作者：
D. Feller
中科院分区：
文献类型：
--
作者：
D. Feller
电子结构数据库在帮助量子化学应用程序的用户选择更好的模型参数的作用进行了讨论，从被称为计算化学输入助手（CCIA）的软件原型中获得的经验。有人认为，有关的应用程序和理论模型的信息的现成可用性可以大大增加新手用户从他们的计算获得所需的准确性，同时更好地利用计算机资源的可能性。专家用户，谁发现自己正在考虑在新的研究领域的研究，也可能受益于拟议的工具。为取得最大影响，应在用户积极参与计算的同时提供这种援助。© 1996年由John Wiley & Sons，Inc.
A role for electronic structure databases in assisting users of quantum chemistry applications select better model parameters is discussed in light of experiences gained from a software prototype known as the Computational Chemistry Input Assistant (CCIA). It is argued that the ready availability of information pertaining to the applications and theoretical models can substantially increase the likelihood of novice users obtaining the desired accuracy from their calculations while simultaneously making better use of computer resources. Expert users, who find themselves contemplating studies in new areas of research, may also benefit from the proposed tools. For maximum impact, this assistance should be provided while users are actively engaged in preparing calculations. © 1996 by John Wiley & Sons, Inc.