I used below script as per your suggestion
- !/bin/bash
module load mvapich2_gnu
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/bin/ssh
export USE_64TO32=yes
export MRCC_THEORY=TRUE
export HAS_BLAS=no
export USE_SCALAPACK=no
export PYTHONHOME=/usr/
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
export NWCHEM_MODULES="all python"
export FOPTIMIZE=-O1
export MPI_LOC=/app1/centos6.3/gnu/mvapich2-1.9 #location of mpich
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI=" -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread "
export MPI_CC=mpicc
export MPI_CXX=mpicxx
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_F90=mpiifort
export FC=mpif90
export CC=mpicc
export NWCHEM_TOP=/opt/ZIP/nwchem-6.3_gnu/
cd $NWCHEM_TOP/src
export NWCHEM_TARGET=LINUX64
make link
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