I was trying to run nwchem for a C60 molecule on a MPI parallel machine and got this error:
Non-variational initial energy
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Total energy = -2232.919515
1-e energy = -18521.140946
2-e energy = 8476.113031
HOMO = -0.189597
LUMO = -0.143266
Time after variat. SCF: 51.1
Time prior to 1st pass: 51.1
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int2e_test_mem: int2e_file_open failed 0
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current input line :
69: task dft
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Any idea what is wrong?
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