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| DC Field | Value | Language |
|---|---|---|
| dc.citation.title | COMPUTATIONAL AND THEORETICAL CHEMISTRY | - |
| dc.citation.volume | 1170 | - |
| dc.contributor.author | Kulahlioglu, Adem Halil | - |
| dc.contributor.author | Mitas, Lubos | - |
| dc.date.accessioned | 2023-12-21T18:14:03Z | - |
| dc.date.available | 2023-12-21T18:14:03Z | - |
| dc.date.created | 2019-12-27 | - |
| dc.date.issued | 2019-12 | - |
| dc.description.abstract | We have studied the molybdenum dimer (Mo-2) system. The binding energy was calculated by means of the fixed-node DMC (FN-DMC) method. The Slater part of the trial wave function was constructed by the Selected-CI method by using the orbitals generated by the KS-DFT method with a hybrid meta-GGA exchange and correlation functional, TPSSh. We also carried out CCSD(T) calculations which were subsequently extrapolated to the complete basis set (CBS) limit. The results are presented. | - |
| dc.identifier.bibliographicCitation | COMPUTATIONAL AND THEORETICAL CHEMISTRY, v.1170 | - |
| dc.identifier.doi | 10.1016/j.comptc.2019.112642 | - |
| dc.identifier.issn | 2210-271X | - |
| dc.identifier.scopusid | 2-s2.0-85074970883 | - |
| dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/30706 | - |
| dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S2210271X1930338X?via%3Dihub | - |
| dc.identifier.wosid | 000501413400009 | - |
| dc.language | 영어 | - |
| dc.publisher | ELSEVIER | - |
| dc.title | A quantum Monte Carlo study of the molybdenum dimer (Mo-2) | - |
| dc.type | Article | - |
| dc.description.isOpenAccess | FALSE | - |
| dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
| dc.relation.journalResearchArea | Chemistry | - |
| dc.type.docType | Article | - |
| dc.description.journalRegisteredClass | scie | - |
| dc.description.journalRegisteredClass | scopus | - |
| dc.subject.keywordAuthor | Quantum Monte Carlo | - |
| dc.subject.keywordAuthor | The fixed-node approximation | - |
| dc.subject.keywordAuthor | Molybdenum | - |
| dc.subject.keywordAuthor | Mo-2 | - |
| dc.subject.keywordAuthor | Coupled-cluster | - |
| dc.subject.keywordAuthor | Complete basis set limit | - |
| dc.subject.keywordPlus | WAVE-FUNCTIONS | - |
| dc.subject.keywordPlus | RANDOM-WALK | - |
| dc.subject.keywordPlus | DENSITY | - |
| dc.subject.keywordPlus | CR-2 | - |
| dc.subject.keywordPlus | SPECTRUM | - |
| dc.subject.keywordPlus | STATES | - |
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