6.4 Maximum Overlap Method (MOM) for SCF Excited States 6.5 Restricted Open-Shell Kohn-Sham Method for -SCF Calculations of Excited States 6.6 Correlated Excited State Methods: the CIS(D) Family Alvaro Vazquez Mayagoitia Research Home Page. Quantum chemistry, computational chemistry, atoms in molecules, quimica cuantica, quimica computacional, funcionales de la densidad, reactividad quimica, nwchem development, programacion nwchem, chemical properties, Alvaro Vazquez-Mayagoitia, Alvaro Vazquez-Mayagoitia, AIM, QAIM, Monte Carlo, Universidad Metropolitana Iztapalapa, m-a-d-n-e-s-s

11.7 CONVERGENCE -- SCF Convergence Control 11.8 SMEAR -- Fractional Occupation of the Molecular Orbitals 11.9 GRID -- Numerical Integration of the XC Potential NWChem has been developed by the Molecular Sciences Software group at the Department of Energy's EMSL. The software is available on PENZIAS and ANDY. On both servers the module for NWChem must be loaded "prior" to run a job with the command: module load nwchem The above command will load the "default" version of NWChem. Example I: MP2 calculations for Benzene In this example we will calculate the ground state energy of the benzene molecule employing the MP2 (second order Moller-Plesat perturbation theory, and using the MP2 module in NWChem with a RHF reference |Ф>. Input file: echo geometry units angstroms print xyz autosym symmetry d6h NWChem should be compiled with USE_64TO32=y so that the library calls are compatible with i4 ChemShell (alternatively, compile ChemShell with 8-byte integers). When compiling ChemShell, make sure the environment variables NWCHEM_TOP and NWCHEM_TARGET are set so that ChemShell can locate the NWChem code. NWChem is an ab initio computational chemistry software package that is suitable to perform complex calculations on molecular structure. It was specifically designed to perform well on high-performance teraflop and petaflop parallel systems. This package aims to be scalable both Req