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Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction

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Abstract

We adapt the method of Monte Carlo configuration interaction to calculate core-hole states, and use this for the computation of X-ray emission and absorption energies. We consider CO, \(\hbox {CH}_{4}\), \(\hbox {NH}_{3}\), \(\hbox {H}_{2}\hbox {O}\), HF, HCN, \(\hbox {CH}_{3}\hbox {OH}\), \(\hbox {CH}_{3}\hbox {F}\), HCl and NO using a 6-311G** basis. We also look at carbon monoxide with a stretched geometry and discuss the dependence of its results on the cutoff used. The Monte Carlo configuration interaction results are compared with EOM-CCSD values for X-ray emission, and with experiment for X-ray absorption. Oscillator strengths are also computed, and we quantify the multireference nature of the wavefunctions to suggest when approaches based on a single reference would be expected to be successful or not.

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Acknowledgments

We thank the European Research Council (ERC) for funding under the European Union’s Seventh Framework Programme (FP7/2007-2013)/ERC Grant No. 258990.

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  1. Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK

    Jeremy P. Coe & Martin J. Paterson

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  1. Jeremy P. Coe
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  2. Martin J. Paterson
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Correspondence to Martin J. Paterson.

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Coe, J.P., Paterson, M.J. Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction. Theor Chem Acc 134, 58 (2015). https://doi.org/10.1007/s00214-015-1656-0

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  • DOI: https://doi.org/10.1007/s00214-015-1656-0

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