Hi Francesco,
The problem is that you are using 15 active orbitals whereas the code, as distributed, only allows for 14. In the development version this problem is detected already, hence I was having trouble reproducing it. The NWChem-6.3 release code does not check whether the 14 active orbitals limit is exceeded. Instead the code suffers severe memory overwrites and (hopefully) fails badly at some point.
The fix is to edit
nwchem-6.3/src/mcscf/detci/detciP.fh
and change the line that reads
parameter(detci_maxorb=14)
Replace the number 14 with something a little larger (maybe as large as 30 as long as you are not going to try and use that many with more than a few electrons). Then run
pushd $NWCHEM_TOP/src/mcscf/detci; make FC=$FC; pushd $NWCHEM_TOP/src; make FC=$FC link; popd; popd
and you should be good to go.
Let me know if you need any further assistance, please.
Best wishes, Huub
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