Here is the install file I used to successfully install NWChem using MVapich2 and MKL:
#!/bin/bash
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-MT
export IB_HOME=/usr
export IB_INCLUDE=/usr/include/infiniband
export IB_LIB=/usr/lib64
export IB_LIB_NAME="-lrdmacm -libumad -libverbs -lpthread -lrt"
export MSG_COMMS=MPI
export TCGRSH=/usr/bin/ssh
export SLURM=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/mvapich2-intel-psm-1.7
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpichf90 -lmpich -lmpl -lrdmacm -libverbs"
export MV2_ENABLE_AFFINITY=0
export NWCHEM_MODULES="all"
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=259738112
export MKLROOT=/opt/intel-12.1/mkl
export HAS_BLAS=yes
export BLASOPT="-Wl,--start-group $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_sequential.a $MKLROOT/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm"
export FC=mpif90
export CC=mpicc
make nwchem_config
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