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Active Learning Configuration Interaction for Excited-State..:

WooSeok Jeong (3206778) ; Carlo Alberto Gaggioli (1402807) ; Laura Gagliardi (1279068)
https://figshare.com/articles/journal_contribution/Active_Learning_Configuration_Interaction_for_Excited-State_Calculations_of_Polycyclic_Aromatic_Hydrocarbons/17033334. , 2021

Link: https://doi.org/10.1021/acs.jctc.1c00769.s001

RT Journal
T1 <Title>Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_17033334&Exemplar=1&LAN=DE
				
A1 WooSeok Jeong (3206778)
A1 Carlo Alberto Gaggioli (1402807)
A1 Laura Gagliardi (1279068)
YR 2021
K1 Biophysics
K1 Biochemistry
K1 Medicine
K1 Cell Biology
K1 Neuroscience
K1 Cancer
K1 Science Policy
K1 Computational Biology
K1 Astronomical and Space Sciences not elsewhere classified
K1 Mathematical Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Physical Sciences not elsewhere classified
K1 traditional ci methods
K1 polycyclic aromatic hydrocarbons
K1 order perturbation theory
K1 magnitude fewer determinants
K1 experimental excitation energies
K1 2 – 0
K1 space wave functions
K1 space configuration interaction
K1 traditional complete active
K1 active learning procedure
K1 larger active spaces
K1 multiconfigurational calculations based
K1 alci wave functions
K1 affordable starting points
K1 26 orbitals )
K1 casci configuration space
K1 large active spaces
K1 active space
K1 active spaces
K1 large active
K1 26 electrons
K1 16 orbitals
K1 systems presented
K1 subsequent second
K1 state calculations
K1 small fraction
K1 alci leverages
K1 alci captures
K1 3 ev
K1 16 electrons
K1 10 orders
JF https://figshare.com/articles/journal_contribution/Active_Learning_Configuration_Interaction_for_Excited-State_Calculations_of_Polycyclic_Aromatic_Hydrocarbons/17033334
LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.1c00769.s001
DO https://doi.org/10.1021/acs.jctc.1c00769.s001
SF ELIB - SuUB Bremen

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