Publication

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Related publications (28)

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Antonio Prlj, Ewa Maria Pastorczak

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...

American Institute of Physics2015

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

Amer Inst Physics2014

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

Cédric Weber

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...

National Academy of Sciences2014

turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...

Elsevier Science Bv2014

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Peter Rudolf Tentscher

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

EPFL2013

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Oleg Boyarkine, Thomas Rizzo, Pavlo Maksyutenko, Oleg Aseev

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Elsevier2013

Multi-configurational quantum chemical studies of the Tc2X8n- (X = Cl, Br; n=2, 3) anions. Crystallographic structure of octabromoditechnetate(3(-))

The [Cs(2 + x)][H3O(1 -x)]Tc2Br8 center dot 4.6H(2)O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc2X8n- (X = Cl, Br; n = 2, 3) have been performed and indicate the p ...

2012

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Andrey Laktionov

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...

American Institute of Physics2010