Applying Monte Carlo configuration interaction to transition metal dimers: exploring the balance between static and dynamic correlation

Abstract

We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The multireference nature of the MCCI wavefunction is quantified and we estimate the important orbitals. We initially consider the ground state of the chromium dimer. Next we calculate potential curves for Sc${}_2$ where we contrast the lowest triplet and quintet states. We look at the molybdenum dimer where we compare non-relativistic results with the partial inclusion of relativistic effects via effective core potentials, and report results for scandium nickel.

9 pages and 8 figures

References in corpus (4)

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• Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory
• Calculations of Potential Energy Surfaces Using Monte Carlo Configuration Interaction
• Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities

Cited by in corpus (3)

• Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction
• Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)
• Multireference X-Ray Emission and Absorption Spectroscopy calculations from Monte Carlo Configuration Interaction