Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking

We describe an alternative procedure for obtaining approximate Brueckner orbitals in ab initio electronic structure theory. Whereas approximate Brueckner orbitals have traditionally been obtained by mixing the orbitals until the coefficients of singly substituted determinants in the many-electron wave function become zero, we remove singly substituted determinants at the outset and obtain orbit...

Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: application to polarizability and specific rotation.

This work reports the first implementation of the frequency dependent linear response (LR) function for the coupled cluster singles and doubles method (CCSD) combined with the polarizable continuum model of solvation for the calculation of frequency dependent properties in solution. In particular, values of static and dynamic polarizability as well as specific rotation are presented for various...

A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.

The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the solvent on the electronic structure of the solute. The polarizable continuum model (PCM) of solvation represents a computationally efficient way to describe this effect, especial...

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method

An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Clyq CH Cl a ClCH q Cly reaction and the thermodynamics of the 3 3 Menschutkin reaction have also...

Excited States in Solution at Eom-ccsd Level with the Polarizable Continuum Model of Solvation