caa a22 4500 605488274 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1656-0 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1656-0 Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction [Elektronische Daten] [Jeremy Coe, Martin Paterson] 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, $$\hbox {CH}_{4}$$ CH 4 , $$\hbox {NH}_{3}$$ NH 3 , $$\hbox {H}_{2}\hbox {O}$$ H 2 O , HF, HCN, $$\hbox {CH}_{3}\hbox {OH}$$ CH 3 OH , $$\hbox {CH}_{3}\hbox {F}$$ CH 3 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 successfulor not. Springer-Verlag Berlin Heidelberg, 2015 Monte Carlo configuration interaction nationallicence X-ray emission nationallicence X-ray absorption nationallicence Coe Jeremy Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK aut Paterson Martin Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1656-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1656-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Coe Jeremy Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK aut NATIONALLICENCE 700 1- Paterson Martin Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, EH14 4AS, Edinburgh, UK aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214