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The article presents a new strategy for solving self-consistent field (SCF) equations that incorporate solvent effects using the polarizable continuum model (PCM). By employing a variational formalism, the authors demonstrate that this approach leads to a more efficient calculation of the free energy of solvated molecules, particularly when using semiempirical methods for larger solutes. The proposed method shows improved performance compared to traditional techniques, making it a valuable tool in computati
- Author
- moumeetas
- Language
- EN