Journal
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
Volume 68, Issue 2, Pages 340-356Publisher
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20030340
Keywords
electron correlation; universal basis set; explicitly correlated wavefunctions; R12 ansatz; ab initio calculations; MP2
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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.
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