Eigenvectors failed to converge in nwChem 6.8

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Forum Vet

10:48:28 AM PDT - Thu, Jun 7th 2018
export BLAS_SIZE=8 export BLASOPT="-lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl" export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_intelmpi_ilp64 -lpthread -liomp5 -lm" export SCALAPACK_SIZE=8 These variables are known to work with Intel 2017 and 2018