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• W2059167518 abstract "Abstract Using the quantum Monte Carlo (QMC) method, we estimated electronic excitation energies for four low‐lying Frank–Condon states of dinitrogen. QMC trial function forms were examined, with single and multideterminant wave functions derived from configuration interaction (CI) and complete active space self‐consistent field theory (CASSCF) calculations. Variational Monte Carlo (VMC) and fixed‐node diffusion Monte Carlo (FN‐DMC) results compare favorably with TDHF, MRDCI, TDDFT, MR‐CCSD, EOM‐CCSD, and CASSCF which demonstrate the accuracy of QMC for these excited electronic states. The CASSCF constructed trial functions for QMC (QMC‐CAS) and MR‐CCSD deviate the least from the experimental values presented. Mean absolute deviation (MAD), or the difference between the calculated result and the experimental value divided by the total number of calculated results, is provided for each method. The least favorable MAD is obtained by the multideterminant and single determinant CISD trial function used for VMC calculations at 1.67 and 1.32, respectively. The lowest three MAD's are provided by the multideterminant CASSCF‐VMC (0.23), the multideterminant CASSCF‐DMC (0.14), and the MR‐CCSD (0.13) calculation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
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• W2059167518 date "2008-08-15" @default.
• W2059167518 modified "2023-09-27" @default.
• W2059167518 title "Prediction of excited state energies for molecular nitrogen using quantum Monte Carlo methods" @default.
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• W2059167518 doi "https://doi.org/10.1002/qua.21765" @default.
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