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version 7.2.2-release export NWCHEM_TOP=$PWD export NWCHEM_TARGET=LINUX64 export USE_MPI=y export NWCHEM_MODULES="all python" #MRCC_METHODS can be set to request the multireference coupled cluster capability to be included in the code, e.g. export MRCC_METHODS=y #TRUE #CCSDTQ can be set to request the CCSDTQ method and its derivatives to be included in the code, e.g. #export CCSDTQ=TRUE export PYTHONVERSION=3.11 export BLASOPT="-lopenblas -lpthread -lrt" export LAPACK_LIB=$BLASOPT export SCALAPACK_SIZE=4 export SCALAPACK="-lscalapack-openmpi" export BLAS_SIZE=4 export USE_64TO32=y export FC=gfortran export CC=gcc cd $NWCHEM_TOP/src #make clean make nwchem_config make 64_to_32 make -j 4 >& make....