# Excited state mean-field theory without automatic differentiation.

@article{Zhao2020ExcitedSM, title={Excited state mean-field theory without automatic differentiation.}, author={Luning Zhao and Eric Neuscamman}, journal={The Journal of chemical physics}, year={2020}, volume={152 20}, pages={ 204112 } }

We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be confused with nuclear derivatives) are expressed analytically in terms of a collection of Fock-like matrices. By avoiding the use of automatic differentiation and grouping Fock builds together, we find that the number of times we must access the memory-intensive two-electron integrals can be greatly reduced…

## 8 Citations

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