Benchmark calculations of interaction energies in noncovalent complexes and their applications
J Rezac, P Hobza - Chemical reviews, 2016 - ACS Publications
Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …
for quantifying the accuracy of computational methods used in this field, as well as for the …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
The MRCC program system: Accurate quantum chemistry from water to proteins
MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …
accurate electronic structure calculations. The suite has efficient implementations of both low …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
MK Kesharwani, B Brauer… - The Journal of Physical …, 2015 - ACS Publications
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Simulating the density of organic species in the atmosphere of Titan with a coupled ion-neutral photochemical model
We present a one-dimensional coupled ion-neutral photochemical kinetics and diffusion
model to study the atmospheric composition of Titan in light of new theoretical kinetics …
model to study the atmospheric composition of Titan in light of new theoretical kinetics …
Explicitly correlated R12/F12 methods for electronic structure
L Kong, FA Bischoff, EF Valeev - Chemical reviews, 2012 - ACS Publications
Electronic structure methods based on wave functions, or other many-electron quantities
(Greens function, reduced n-particle density matrices), are the most versatile tools in …
(Greens function, reduced n-particle density matrices), are the most versatile tools in …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …
via discussions of the most important effects incorporated into a selection of high-accuracy …