Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF

Citation

Grofe, A.; Gao, J.; Li, X..  The Journal of Chemical Physics, 2021, 155, 014103. 

Publication URL
https://doi.org/10.1063/5.0054227
Publication Year
2021
Image
A scheme depicting the coefficient matrices in the reference molecular orbital basis for the excited state determinants that defines the 2S spin-flip excited state along with two of the six states of the 2P term.
Publication Number
278
Image
A scheme depicting the coefficient matrices in the reference molecular orbital basis for the excited state determinants that defines the 2S spin-flip excited state along with two of the six states of the 2P term.