Dielectric continuum methods for quantum chemistry

JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The D alton quantum chemistry program system

K Aidas, C Angeli, KL Bak, V Bakken… - Wiley …, 2014 - Wiley Online Library
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

Recent advances in wave function-based methods of molecular-property calculations

T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Quantum mechanical continuum solvation models

J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

Geometry optimization of molecular structures in solution by the polarizable continuum model

V Barone, M Cossi, J Tomasi - Journal of Computational …, 1998 - Wiley Online Library
A new implementation of analytical gradients for the polarizable continuum model is
presented, which allows Hartree‐Fock and density functional calculations taking into …

[PDF][PDF] Implicit solvation models: equilibria, structure, spectra, and dynamics

CJ Cramer, DG Truhlar - Chemical Reviews, 1999 - Citeseer
The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Solvent effects. 5. Influence of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field calculations

JB Foresman, TA Keith, KB Wiberg… - The Journal of …, 1996 - ACS Publications
We describe several improvements to the reaction field model for the ab initio determination
of solvation effects. First, the simple spherical cavity model is expanded to include higher …

Electrostatics in biomolecular structure and dynamics

ME Davis, JA McCammon - Chemical Reviews, 1990 - ACS Publications
Electromagnetism is the force of chemistry. Combined with the consequences of
quantumand statistical mechanics, electromagnetic forces maintain the structure and drive …

[PDF][PDF] Multiconfigurational perturbation theory: Applications in electronic spectroscopy

BO Roos, K Andersson, MP Fülscher… - … in chemical physics …, 1996 - git.irsamc.ups-tlse.fr
Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy Page 1
MULTICONFIGURATIONAL PERTURBATION THEORY: APPLICATIONS IN ELECTRONIC …

Practical computation of electronic excitation in solution: vertical excitation model

AV Marenich, CJ Cramer, DG Truhlar, CA Guido… - Chemical …, 2011 - pubs.rsc.org
We present a unified treatment of solvatochromic shifts in liquid-phase absorption spectra,
and we develop a self-consistent state-specific vertical excitation model (called VEM) for …