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 …
Electron–molecule collision calculations using the R-matrix method
J Tennyson - Physics Reports, 2010 - Elsevier
The R-matrix method is an embedding procedure which is based on the division of space
into an inner region where the physics is complicated and an outer region for which greatly …
into an inner region where the physics is complicated and an outer region for which greatly …
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
Correlation consistent basis sets have been optimized for accurately describing core-core
and core-valence correlation effects with explicitly correlated F12 methods. The new sets …
and core-valence correlation effects with explicitly correlated F12 methods. The new sets …
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies
calculated with explicitly correlated MP2-F12 and CCSD (T)-F12b methods have been …
calculated with explicitly correlated MP2-F12 and CCSD (T)-F12b methods have been …
Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
We explore using a pair natural orbital analysis of approximate first-order pair functions as
means to truncate the space of both virtual and complementary auxiliary orbitals in the …
means to truncate the space of both virtual and complementary auxiliary orbitals in the …
Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
A Karton, JML Martin - Molecular Physics, 2012 - Taylor & Francis
Accurate isomerization energies are obtained for a set of 45 C8H8 isomers by means of the
high-level, ab initio W1-F12 thermochemical protocol. The 45 isomers involve a range of …
high-level, ab initio W1-F12 thermochemical protocol. The 45 isomers involve a range of …
On the accuracy of explicitly correlated coupled-cluster interaction energies—have orbital results been beaten yet?
K Patkowski - The Journal of Chemical Physics, 2012 - pubs.aip.org
The basis set convergence of weak interaction energies for dimers of noble gases helium
through krypton is studied for six variants of the explicitly correlated, frozen geminal coupled …
through krypton is studied for six variants of the explicitly correlated, frozen geminal coupled …
Natural transition orbitals for the calculation of correlation and excitation energies
We propose a scheme to reduce the virtual space in the second-order approximate coupled-
cluster singles-and-doubles (CC2) method, allowing for an accurate description of both …
cluster singles-and-doubles (CC2) method, allowing for an accurate description of both …
Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)
A Köhn, DP Tew - The Journal of chemical physics, 2010 - pubs.aip.org
Geminal functions based on Slater-type correlation factors and fixed expansion coefficients,
determined by cusp conditions, have in recent years been forwarded as an efficient and …
determined by cusp conditions, have in recent years been forwarded as an efficient and …
A local pair natural orbital coupled cluster study of Rh catalyzed asymmetric olefin hydrogenation
The recently developed local pair natural orbital coupled cluster theory with single and
double excitations (LPNO− CCSD) was used to study the rhodium-catalyzed asymmetric …
double excitations (LPNO− CCSD) was used to study the rhodium-catalyzed asymmetric …