Explicitly correlated electrons in molecules
One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …
Computing vibrational spectra from ab initio molecular dynamics
We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …
dynamics (AIMD) simulations and we present a new implementation in the trajectory …
Simplified CCSD (T)-F12 methods: Theory and benchmarks
G Knizia, TB Adler, HJ Werner - The Journal of chemical physics, 2009 - pubs.aip.org
The simple and efficient CCSD (T)-F 12 x approximations (x= a, b) we proposed in a recent
communication [TB Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] …
communication [TB Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] …
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 …
On the effectiveness of CCSD (T) complete basis set extrapolations for atomization energies
The leading cause of error in standard coupled cluster theory calculations of thermodynamic
properties such as atomization energies and heats of formation originates with the truncation …
properties such as atomization energies and heats of formation originates with the truncation …
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies
This work aims to provide reliable benchmark data on the accuracy of harmonic and
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density …
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density …
Explicitly correlated multireference configuration interaction: MRCI-F12
An internally contracted multireference configuration interaction is developed which employs
wave functions that explicitly depend on the electron–electron distance (MRCI-F12). This …
wave functions that explicitly depend on the electron–electron distance (MRCI-F12). This …
Explicitly correlated coupled cluster methods with pair-specific geminals
Explicitly correlated MP2-F12 and CCSD (T)-F12 methods with orbital-pair-specific Slater-
type geminals are proposed. The fixed amplitude ansatz of Ten-no is used, and different …
type geminals are proposed. The fixed amplitude ansatz of Ten-no is used, and different …
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
A flexible, high-level, composite approach based on coupled cluster theory has been used
to predict the atomization energies and equilibrium structures of 13 small, first-row …
to predict the atomization energies and equilibrium structures of 13 small, first-row …
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
KE Yousaf, KA Peterson - Chemical Physics Letters, 2009 - Elsevier
Compact auxiliary basis sets matched to the standard aug-cc-pVnZ and aug-cc-pV (n+ d) Z
orbital basis sets have been developed for use as resolution-of-the-identity (RI) sets in …
orbital basis sets have been developed for use as resolution-of-the-identity (RI) sets in …