loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

CBD Manuscript

Browse Source
This commit is contained in:
EnzoMonino 2021-04-01 07:33:54 +02:00
parent 6ccbd59794
commit b4ca26d952
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Manuscript/CBD.tex
View File

@ -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. 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 (EOM-CC), configuration We use the unrestricted formalism for all calculations and throughout this work.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%