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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… Click to show full abstract
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.
Keywords:
molybdenum dimer;
carlo study;
monte carlo;
quantum monte;
dimer mo2;
study molybdenum
Journal Title: Computational and Theoretical Chemistry
Year Published: 2019
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Journal Title: Computational and Theoretical Chemistry
Year Published: 2019
Link to full text (if available)
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recommendations!