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On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model

✍ Scribed by Cammi, Roberto; Cappelli, Chiara; Corni, Stefano; Tomasi, Jacopo


Book ID
127243805
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
57 KB
Volume
104
Category
Article
ISSN
1089-5639

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A new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and density functional calculations taking into account both electrostatic and nonelectrostatic contributions to energies and gradients for closed and open shell systems. Simplifi