Manuscript

Manuscript/CBD.tex

@@ -254,7 +254,7 @@ Despite the fact that excited states are involved in ubiquitious processes such
 \section{Computational Details}
 \label{sec:compdet}
 
-The system under investigation in this work is the cyclobutadiene (CBD) molecule, rectangular ($D_{2h}$) and square ($D_{4h}$) geometries are considered.  The ($D_{2h}$) geometry is obtained at the CC3 level without frozen core using the aug-cc-pVTZ and the ($D_{4h}$) geometry is obtained at the RO-CCSD(T) level using aug-cc-pVTZ again without frozen core. In both structures the CBD has a singlet ground state, for the spin-flip calculations we consider the lowest triplet state as reference. Spin-flip techniques are broadly accessible and here, among them, we explore equation-of-motion coupled-cluster (EOM-CC), configuration  We use the unrestricted formalism for all calculations and throughout this work.
+The system under investigation in this work is the cyclobutadiene (CBD) molecule, rectangular ($D_{2h}$) and square ($D_{4h}$) geometries are considered.  The ($D_{2h}$) geometry is obtained at the CC3 level without frozen core using the aug-cc-pVTZ and the ($D_{4h}$) geometry is obtained at the RO-CCSD(T) level using aug-cc-pVTZ again without frozen core. In both structures the CBD has a singlet ground state, for the spin-flip calculations we consider the lowest triplet state as reference. Spin-flip techniques are broadly accessible and here, among them, we explore equation-of-motion coupled-cluster singles and doubles (EOM-CCSD), configuration interaction singles (CIS),  algebraic-diagrammatic construction (ADC) scheme and TD-DFT. We use the unrestricted formalism for all calculations and throughout this work.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%