Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model.
Miquel Garcia-RatésFrank NeesePublished in: J. Comput. Chem. (2019)
Keyphrases
- efficient implementation
- probabilistic model
- formal model
- mathematical framework
- computational model
- theoretical framework
- statistical model
- unified model
- modeling framework
- efficient processing
- experimental data
- higher order
- dynamic programming
- markov random field
- conceptual framework
- prior knowledge
- face recognition