We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvated molecules described within the polarizable continuum model (PCM). The explicit inclusion of solvent effects into the evaluation of the relaxed MP2 density through the Z-vector technique is reported and analyzed. Applications to some one-electron response properties (dipoles, electrostatic molecular potentials, electric field gradients) as well as nuclear gradients are presented
A summary of the outstanding characteristics of the polarizable continuum model (PCM), compared with...
We present the extension of the linear response formalism to the polarizable continuum model (PCM) u...
A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartr...
We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvat...
An analytical theory for the energy second derivatives at second-order Mo oller-Plesset level for so...
An analytical theory for the energy second derivatives at second-order Møller–Plesset level for solv...
An algorithm for computing analytical gradients of the second-order MOller-Plesset (MP2) energy usin...
The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conduc...
This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes de...
International audienceContinuum solvation models are widely used to accurately estimate solvent effe...
An analytical theory for the energy second derivatives at second-order Møller–Plesset level for sol...
An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset p...
An analytical theory for the energy second derivatives at second-order Møller–Plesset level for s...
A summary of the outstanding characteristics of the polarizable continuum model ŽPCM., compared with...
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structu...
A summary of the outstanding characteristics of the polarizable continuum model (PCM), compared with...
We present the extension of the linear response formalism to the polarizable continuum model (PCM) u...
A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartr...
We present a method for evaluating second-order Moller-Plesset (MP2) energy and gradients for solvat...
An analytical theory for the energy second derivatives at second-order Mo oller-Plesset level for so...
An analytical theory for the energy second derivatives at second-order Møller–Plesset level for solv...
An algorithm for computing analytical gradients of the second-order MOller-Plesset (MP2) energy usin...
The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conduc...
This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes de...
International audienceContinuum solvation models are widely used to accurately estimate solvent effe...
An analytical theory for the energy second derivatives at second-order Møller–Plesset level for sol...
An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset p...
An analytical theory for the energy second derivatives at second-order Møller–Plesset level for s...
A summary of the outstanding characteristics of the polarizable continuum model ŽPCM., compared with...
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structu...
A summary of the outstanding characteristics of the polarizable continuum model (PCM), compared with...
We present the extension of the linear response formalism to the polarizable continuum model (PCM) u...
A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartr...