CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …
an innovative new method in quantum chemistry relying on a theoretical framework very …
[PDF][PDF] Anharmonic vibrational properties by a fully automated second-order perturbative approach
V Barone - Journal of Chemical Physics, 2005 - 140.123.79.88
Infrared IR and Raman spectroscopies are among the most powerful techniques for
characterizing medium size molecules, but proper assignment of spectra is often not …
characterizing medium size molecules, but proper assignment of spectra is often not …
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 …
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
V Barone - The Journal of chemical physics, 2004 - pubs.aip.org
This paper compares harmonic and anharmonic zero-point energies and thermodynamic
functions for a number of molecules of small and medium size. Anharmonic corrections …
functions for a number of molecules of small and medium size. Anharmonic corrections …
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational …
A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
Variational quantum approaches for computing vibrational energies of polyatomic molecules
In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …
polyatomic molecules using quantum mechanical, variationally-based approaches. We …
General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies
A general second-order perturbative approach based on resonance-and threshold-free
computations of vibrational properties is introduced and validated. It starts from the …
computations of vibrational properties is introduced and validated. It starts from the …
Vibrational coupled cluster theory
O Christiansen - The Journal of chemical physics, 2004 - pubs.aip.org
The theory and first implementation of a vibrational coupled cluster VCC method for
calculations of the vibrational structure of molecules is presented. Different methods for …
calculations of the vibrational structure of molecules is presented. Different methods for …