Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework

31 May 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Here we present a derivation of the analytical expressions required to determine nuclear gradients for core-excited states at the core-valence separated algebraic diagrammatic construction (CVS-ADC) theory level. Analytical gradients up to and including the extended CVS-ADC(2)-x order have been derived and implemented into a Python module, adc_gradient. The gradients were used to determine core-excited state optimized geometries and relaxed potential energy surfaces for the water, formic acid, and benzne molecules.


Core-excited states
algebraic diagrammatic construction for the polarization propagator
core-valence separation approximation
analytical gradients

Supplementary materials

supplementary cvs adc gradients


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