[molpro-user] Building projectors over occ/virt orbital spaces with MATROP
s.olsen1 at uq.edu.au
Fri Jun 15 02:46:22 BST 2007
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I'm still trying to implement the IVO-CASCI scheme in Molpro (a la Potts
et al. JCP 144 2592-2600 (2001)) using MATROP to build the virtual
orbitals via diagonalization of an N-1 electron Fock operator in the
virtual orbital space. Attached please find an input file which
implements this (somewhat inelegantly, perhaps). The procedure involves
calling MATROP in a DO loop over the occupied and virtual subspaces to
build the relevant projectors. During this process, Molpro always dies
with a series of 'Buffer overflow gathering values from /proc/cpuinfo'
warnings followed by an mpirun exit with error status 15. I've googled
mpirun error 15 but haven't yet found it. Does anyone have an idea what
the problem might be?
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