期刊
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
卷 68, 期 2, 页码 340-356出版社
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20030340
关键词
electron correlation; universal basis set; explicitly correlated wavefunctions; R12 ansatz; ab initio calculations; MP2
Using H- and H-2 as examples, it is demonstrated that parameters of the one-electron basis sets optimized for explicitly correlated R12 calculations are quite different from those developed for conventional calculations that utilize a usual configuration interaction expansion for the wavefunction. Systematic development of universal R12 suited basis sets is suggested, using the even-tempered paradigm. In explicitly correlated calculations, such R12 consistent basis sets should describe the given atom in a variety of bonding situations with a few muE(h) absolute accuracy.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据