198 citations · 495 across the 8 of their papers we have counts for
9 papers
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
Oscillator strengths in the framework of equation of motion multilevel CC3
Alexander C. Paul, Sarai D. Folkestad, Rolf H. Myhre +1
We present an efficient implementation of the equation of motion oscillator strengths for the closed-shell multilevel coupled cluster singles and doubles with perturbative triples…
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine
Thomas J. A. Wolf, Alexander C. Paul, Sarai D. Folkestad +15
We present the first investigation of excited state dynamics by resonant Auger-Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an e…
A new and efficient implementation of CC3
Alexander C. Paul, Rolf H. Myhre, Henrik Koch
We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program $e^…
eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre +14
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground…
An analysis of the performance of coupled cluster methods for core excitations and core ionizations using standard basis sets
Johanna P. Carbone, Lan Cheng, Rolf H. Myhre +3
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing…
Demonstrating that the non orthogonal orbital optimized coupled cluster model converges to full configuration interaction
Rolf H. Myhre
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in erro…
Crossing conditions in coupled cluster theory
Eirik F. Kjønstad, Rolf H. Myhre, Todd J. Martinez +1
We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory, and show that if the coupled cluster Jacobian matrix is nondefective…
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
T. J. A. Wolf, R. H. Myhre, J. P. Cryan +21
Organic chromophores with heteroatoms possess an important excited state relaxation channel from an optically allowed ππ* to a dark nπ*state. We exploit the element and site specif…