Coupled cluster theory with the polarizable continuum model of solvation
نویسندگان
چکیده
منابع مشابه
Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.
We present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model of solvation (PCM). The complete model, called PTED, and an efficient approximation, called PTE, are introduced and tested with numerical examples. Implementation details are ...
متن کاملOpen-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.
The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended for...
متن کاملA simple polarizable continuum solvation model for electrolyte solutions.
We propose a Debye-Hückel-like screening model (DESMO) that generalizes the familiar conductor-like screening model (COSMO) to solvents with non-zero ionic strength and furthermore provides a numerical generalization of the Debye-Hückel model that is applicable to non-spherical solute cavities. The numerical implementation of DESMO is based upon the switching/Gaussian (SWIG) method for smooth c...
متن کاملSolvation 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...
متن کاملInterface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergen...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2018
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.25710