On analytical derivatives for geometry optimization in the polarizable continuum model
โ Scribed by Helmut Harbrecht
- Book ID
- 106420012
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 146 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0259-9791
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๐ SIMILAR VOLUMES
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
## Abstract New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductorโlike polarizable continuum model (CโPCM) and the isotropic integral equation formalism polarizable continuum model (IEFโPCM). Two new molecular surface tess