14 pages, 8 figures (supporting information available)International audienceWe report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI). Thanks to a set encompassing 35 ground- and excited-state properties computed in 11 small molecules, the present near-FCI estimates allow us to assess the accuracy of high-order coupled-cluster (CC) calculations including up to quadruple excitations. In particular, we show that incrementing the excitation degree of the CC expansion (from CCS...
We describe our efforts of the past few years to create a large set of more than 500 highly accurate...
Over the course of the past few decades, the field of computational chemistry has managed to manifes...
We describe our efforts of the past few years to create a large set of more than 500 highly accurate...
We report ground- and excited-state dipole moments and oscillator strengths (computed in different `...
We report ground- and excited-state dipole moments and oscillator strengths (computed in different `...
International audienceThis work presents a series of highly accurate excited-state properties obtain...
13 pages, 5 figuresFollowing our recent work on the benzene molecule [\href{https://doi.org/10.1063/...
Approximate full configuration interaction (FCI) calculations have recently become tractable for sys...
We present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach f...
We present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach f...
Full configuration interaction (FCI) calculations are reported for the closed-shell cyclic polyenes ...
© 2004 American Institute of Physics. The electronic version of this article is the complete one and...
Excitation energies in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3 have been calculat...
Excitation energies in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3 have been calculat...
46 pages, 5 figures, 4 Tables, supplementary information available at https://doi.org/10.5281/zenodo...
We describe our efforts of the past few years to create a large set of more than 500 highly accurate...
Over the course of the past few decades, the field of computational chemistry has managed to manifes...
We describe our efforts of the past few years to create a large set of more than 500 highly accurate...
We report ground- and excited-state dipole moments and oscillator strengths (computed in different `...
We report ground- and excited-state dipole moments and oscillator strengths (computed in different `...
International audienceThis work presents a series of highly accurate excited-state properties obtain...
13 pages, 5 figuresFollowing our recent work on the benzene molecule [\href{https://doi.org/10.1063/...
Approximate full configuration interaction (FCI) calculations have recently become tractable for sys...
We present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach f...
We present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach f...
Full configuration interaction (FCI) calculations are reported for the closed-shell cyclic polyenes ...
© 2004 American Institute of Physics. The electronic version of this article is the complete one and...
Excitation energies in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3 have been calculat...
Excitation energies in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3 have been calculat...
46 pages, 5 figures, 4 Tables, supplementary information available at https://doi.org/10.5281/zenodo...
We describe our efforts of the past few years to create a large set of more than 500 highly accurate...
Over the course of the past few decades, the field of computational chemistry has managed to manifes...
We describe our efforts of the past few years to create a large set of more than 500 highly accurate...