The prediction accuracy of density functional theory (DFT) has been investigated for the calculation of harmonic vibrational frequencies of natural, protected amino acids and dipeptides in solution within two implementations of polarizable conductor continuum model (CPCM). A training set of 20 amino
Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes
β Scribed by F.J.Olivares Del Valle; M. Aguilar; S. Tolosa; J.C. Contador; J. Tomasi
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 980 KB
- Volume
- 143
- Category
- Article
- ISSN
- 0301-0104
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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
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