deletions | additions       diff --git a/paragraph_textit_Ab_initio_Calcuation__.tex b/paragraph_textit_Ab_initio_Calcuation__.tex  index 7285e61..2d126d5 100644  --- a/paragraph_textit_Ab_initio_Calcuation__.tex  +++ b/paragraph_textit_Ab_initio_Calcuation__.tex 
...
MPQC (massively parallel quantum chemistry program) \cite{Janssen95} offers many features including closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients, closed shell, unrestricted and general restricted open shell density functional theory energies and gradients, second order open shell perturbation theory and Z-averaged perturbation theory energies.  NWChem \cite{Valiev_2010} provides a full suite of methods for modeling both classical and QM systems. Its capabilities include molecular electronic structure, QM/MM, pseudopotential plane-wave electronic structure, and molecular dynamics. dynamics and is designed to scale across hundreds of processors.  Octopus pervorms \textit{ab initio} calculations using time-dependent DFT (TDDFT) and pseudopotentials. Included in the project is libxc \cite{Marques_2012} which is a standalone library of exchange-correlation functionals for DFT (released under the LGPL).