[molpro-user] Building projectors over occ/virt orbital spaces with MATROP

Seth Olsen s.olsen1 at uq.edu.au
Fri Jun 15 02:46:22 BST 2007

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Hi Molpro-Users,

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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