The basis set limit is no longer a chimeraDFT energy and properties with multiwavelets

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:dx3386135
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  The accuracy of Density Functional Theory calculations is essentially governed by two factors: the chosen functional and the size of the employed basis.The quest for “the functional” has reveled extremely challenging.Despite the great popularity and success of some very well known functionals,the universal functional remains elusive and a vast choice of functional is currently available,sometimes tailor-made to target specific systems or properties.
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