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- W2322111697 endingPage "4152" @default.
- W2322111697 startingPage "4138" @default.
- W2322111697 abstract "The initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) method has recently been developed as a highly accurate stochastic electronic structure technique. It has been shown to calculate the exact basis-set ground state energy of small molecules, to within modest stochastic error bars, using tractable computational cost. Here, we use this technique to elucidate an often troublesome series of first-row diatomics consisting of Be2, C2, CN, CO, N2, NO, O2, and F2. Using i-FCIQMC, the dissociation energies of these molecules are obtained almost entirely to within chemical accuracy of experimental results. Furthermore, the i-FCIQMC calculations are performed in a relatively black-box manner, without any a priori knowledge or specification of the wave function. The size consistency of i-FCIQMC is also demonstrated with regards to these diatomics at their more multiconfigurational stretched geometries. The clear and simple i-FCIQMC wave functions obtained for these systems are then compared and investigated to demonstrate the dynamic identification of the dominant determinants contributing to significant static correlation. The appearance and nature of such determinants is shown to provide insight into both the i-FCIQMC algorithm and the diatomics themselves." @default.
- W2322111697 created "2016-06-24" @default.
- W2322111697 creator A5023823985 @default.
- W2322111697 creator A5065303510 @default.
- W2322111697 creator A5067933395 @default.
- W2322111697 creator A5091737589 @default.
- W2322111697 date "2012-10-04" @default.
- W2322111697 modified "2023-09-24" @default.
- W2322111697 title "Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study" @default.
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