Blar i Institutt for kjemi på tidsskrift "Journal of Chemical Theory and Computation"
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An Orbital Invariant Similarity Constrained Coupled Cluster Model
(Journal article; Peer reviewed, 2019)We present a similarity constrained coupled cluster method able to describe conical intersections between two excited electronic states of the same symmetry. For a given pair of states, this singles and doubles method ... -
Analyzing Complex Reaction Mechanisms Using Path Sampling
(Journal article; Peer reviewed, 2016)We introduce an approach to analyze collective variables regarding their predictive power for a reaction. The method is based on already available path sampling data produced by for instance transition interface sampling ... -
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
(Journal article; Peer reviewed, 2019)The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput.2019, 15, 2233–2245), is extended to the evaluation of nuclear gradients and the calculation ... -
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
(Peer reviewed; Journal article, 2020)We present a novel energy-based localization procedure able to localize molecular orbitals into predefined spatial regions. The method is defined in a multiscale framework based on the multilevel Hartree–Fock approach. In ... -
Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods
(Peer reviewed; Journal article, 2021)We present a computational study of the one-photon and excited-state absorption (ESA) from the two lowest energy excited states of uracil in the gas phase: an nπ* dark state (1n) and the lowest energy bright ππ* state (1π). ... -
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions
(Peer reviewed; Journal article, 2019)We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption ... -
Gluing Potential Energy Surfaces with Rare Event Simulations
(Journal article; Peer reviewed, 2015)We develop a new method combining replica exchange transition interface sampling with two distinct potential energy surfaces. The method can be used to combine different levels of theory in a simulation of a molecular ... -
Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction
(Journal article, 2018)We present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach for the calculation of extremely large full configuration interaction (FCI) wave functions. In this report, we show that ... -
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
(Peer reviewed; Journal article, 2021)We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat ... -
Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital
(Peer reviewed; Journal article, 2019)In the multilevel coupled cluster approach, an active orbital space is treated at a higher level of coupled cluster theory than the remaining inactive orbitals. We introduce the multilevel CC2 method where CC2 is used for ... -
A new and efficient implementation of CC3
(Peer reviewed; Journal article, 2020)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 eT. Asymptotically, a ground state calculation ... -
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory
(Journal article, 2021)Time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy is a powerful technique for studying photochemical reaction dynamics with femtosecond time resolution. In order to avoid ambiguity in TR-NEXAFS ...