Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
A production level implementation of the closed-shell local quadratic configuration
interaction and coupled cluster methods with single and double excitations (QCISD and …
interaction and coupled cluster methods with single and double excitations (QCISD and …
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have
been popular in the 1970s and 1980s and have yielded excellent results for small …
been popular in the 1970s and 1980s and have yielded excellent results for small …
Local correlation calculations using standard and renormalized coupled-cluster approaches
W Li, P Piecuch, JR Gour, S Li - The Journal of chemical physics, 2009 - pubs.aip.org
The linear scaling local correlation approach, termed “cluster-in-molecule”(CIM), is extended
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria
A Laplace-transformed second-order Møller–Plesset perturbation theory (MP2) method is
presented, which allows to achieve linear scaling of the computational effort with molecular …
presented, which allows to achieve linear scaling of the computational effort with molecular …
Fully automated incremental evaluation of MP2 and CCSD (T) energies: Application to water clusters
J Friedrich, M Dolg - Journal of Chemical Theory and …, 2009 - ACS Publications
A fully automated implementation of the incremental scheme for CCSD energies has been
extended to treat MP2 and CCSD (T) energies. It is shown in applications on water clusters …
extended to treat MP2 and CCSD (T) energies. It is shown in applications on water clusters …
Rethinking linearized coupled-cluster theory
AG Taube, RJ Bartlett - The Journal of chemical physics, 2009 - pubs.aip.org
Hermitian linearized coupled-cluster methods have several advantages over more
conventional coupled-cluster methods including facile analytical gradients for searching a …
conventional coupled-cluster methods including facile analytical gradients for searching a …
Nonequilibrium steady state transport via the reduced density matrix operator
JE Subotnik, T Hansen, MA Ratner… - The Journal of chemical …, 2009 - pubs.aip.org
We present a very simple model for numerically describing the steady state dynamics of a
system interacting with continua of states representing a bath. Our model can be applied to …
system interacting with continua of states representing a bath. Our model can be applied to …
Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies
The systematic fragmentation method fragments a large molecular system into smaller
pieces, in such a way as to greatly reduce the computational cost while retaining nearly the …
pieces, in such a way as to greatly reduce the computational cost while retaining nearly the …
The perfect quadruples model for electron correlation in a valence active space
A local approximation to the Schrödinger equation in a valence active space is suggested
based on coupled cluster (CC) theory. Working in a pairing active space with one virtual …
based on coupled cluster (CC) theory. Working in a pairing active space with one virtual …
Quantitative prediction of gas-phase O17 nuclear magnetic shielding constants
AA Auer - The Journal of chemical physics, 2009 - pubs.aip.org
Benchmark calculations of O 17 NMR chemical shifts for a series of 19 molecules with 22
chemical shifts are presented. This includes calculations at the HF-SCF, DFT (BP86 and B3 …
chemical shifts are presented. This includes calculations at the HF-SCF, DFT (BP86 and B3 …