Matches in UGent Biblio for { <https://biblio.ugent.be/publication/4411271#aggregation> ?p ?o. }
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- aggregation classification "A1".
- aggregation creator B927399.
- aggregation creator B927400.
- aggregation creator B927401.
- aggregation creator B927402.
- aggregation creator B927403.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2014".
- aggregation format "application/pdf".
- aggregation hasFormat 4411271.bibtex.
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- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Assessing the accuracy of new geminal-based approaches".
- aggregation abstract "We present a systematic theoretical study on the dissociation of diatomic molecules and their spectroscopic constants using our recently presented geminal-based wave function ansätze. Specifically, the performance of the antisymmetric product of rank two geminals (APr2G), the antisymmetric product of 1-reference-orbital geminals (AP1roG) and its orbital-optimized variant (OO-AP1roG) are assessed against standard quantum chemistry methods. Our study indicates that these new geminal-based approaches provide a cheap, robust, and accurate alternative for the description of bond-breaking processes in closed-shell systems requiring only mean-field-like computational cost. In particular, the spectroscopic constants obtained from OO-AP1roG are in very good agreement with reference theoretical and experimental data.".
- aggregation authorList BK1309895.
- aggregation endPage "9068".
- aggregation issue "39".
- aggregation startPage "9058".
- aggregation volume "118".
- aggregation aggregates 5755263.
- aggregation isDescribedBy 4411271.
- aggregation similarTo jp502127v.
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