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A quantum Monte Carlo study of the molybdenum dimer (Mo-2)
- Author(s)
- Kulahlioglu, Adem Halil, Mitas, Lubos
- Issued Date
- 2019-12
- Citation
- COMPUTATIONAL AND THEORETICAL CHEMISTRY, v.1170
- 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.
- Publisher
- ELSEVIER
- ISSN
- 2210-271X
- Keyword (Author)
- Quantum Monte Carlo, The fixed-node approximation, Molybdenum, Mo-2, Coupled-cluster, Complete basis set limit
- Keyword
- WAVE-FUNCTIONS, RANDOM-WALK, DENSITY, CR-2, SPECTRUM, STATES
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