Configuration-based multi-reference second order perturbation theory |
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| Authors: | WANG Yubin GAN Zhengting SU Kehe WEN Zhenyi |
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| Institution: | 1. Institute of Modern Physics, Northwest University, Xi'an 710069, China
2. Department of Chemical Engineering, Northwestern Polytechnical University, Xi'an 710072, China |
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| Abstract: | Various configuration-based multi-reference second order perturbation approaches were investigated and a new scheme averting intruder states was suggested. The codes based on these schemes were tested by example calculations. |
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| Keywords: | perturbation theory multi-reference configuration interaction |
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