Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems

Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations

(2012) Sebastian Wouters et al.   JOURNAL OF CHEMICAL PHYSICS

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters

(2012) Benoît Champagne   JOURNAL OF CHEMICAL PHYSICS

Quasi-variational coupled cluster theory

(2012) James B. Robinson et al.   JOURNAL OF CHEMICAL PHYSICS

Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

(2012) James B. Robinson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Full-configuration-interaction study of the metal-insulator transition in a model system: Hn linear chains n=4, 6,…, 16

(2011) Gian Luigi Bendazzoli et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems

(2011) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better

(2011) Francesco A. Evangelista   JOURNAL OF CHEMICAL PHYSICS

Approximate variational coupled cluster theory

(2011) James B. Robinson et al.   JOURNAL OF CHEMICAL PHYSICS

On the effect of electron correlation on the static second hyperpolarizability of π conjugated oligomer chains

(2011) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme

(2011) Roberto Orlando et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Four-Wave Mixing Measurement of Third-Order Nonlinear Susceptibilities of Length-Sorted Single-Walled Carbon Nanotubes

(2011) Wei Zhao   Journal of Physical Chemistry Letters

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

(2010) Hiroshi Nagai et al.   CHEMICAL PHYSICS LETTERS

Benchmark studies of variational, unitary and extended coupled cluster methods

(2010) Bridgette Cooper et al.   JOURNAL OF CHEMICAL PHYSICS

A linked electron pair functional

(2010) Peter J. Knowles et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

(2010) H. Reis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Third-order nonlinear optical properties of a π-conjugated biradical molecule investigated by third-harmonic generation spectroscopy

(2010) Hideo Kishida et al.   THIN SOLID FILMS

Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller-Plesset second-order method

(2009) Benoît Champagne et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study

(2009) Jong-Won Song et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A systematic analysis of the structure and (hyper)polarizability of donor-acceptor substituted polyacetylenes using a Coulomb-attenuating density functional

(2009) Stefano Borini et al.   JOURNAL OF CHEMICAL PHYSICS

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

(2009) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

A New Class of Cyanine-like Dyes with Large Bond-Length Alternation

(2009) Shino Ohira et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment

(2009) Robert Zaleśny et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The role of orbital transformations in coupled-pair functionals

(2009) Christian Kollmar et al.   THEORETICAL CHEMISTRY ACCOUNTS

Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments

(2008) Francesca Terenziani et al.   ADVANCED MATERIALS

Electron correlation effects on the nonlinear optical properties of conjugated polyenes

(2008) Qingxu Li et al.   CHEMICAL PHYSICS LETTERS

Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

(2008) Masayoshi Nakano et al.   CHEMICAL PHYSICS LETTERS

Cubic Nonlinear Optical Properties of Platinum-Terminated Polyynediyl Chains

(2008) Marek Samoc et al.   INORGANIC CHEMISTRY

Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals

(2008) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

(2008) Bernard Kirtman et al.   JOURNAL OF CHEMICAL PHYSICS