[molpro-user] ACML error
MayAJ1 at cardiff.ac.uk
Fri Dec 10 10:35:36 GMT 2010
Firstly, I recommend you upgrade to Molpro 2010, which is free for 2009
If the problem remains with 2010 we will need a copy of the CONFIG file
from the build, and also the input file you used to run the job in order
to track down the problem.
On 10/12/10 08:52, Tomáš Šolomek wrote:
> Dear Users,
> I am receiving an error message in various versions of Molpro whenever I
> try to run a MS-CASPT2 job for my compound (which is acetophenone). The
> error I am getting is:
> ** ACML error: on entry to DSYEV the parameter number 8 had an illegal value
> I tried to run the job in Molpro 2006 or 2009 and get the same result.
> DSYEV seems to be a routine for computing the eigenvectors and
> eigenvalues of a symmetric matrix.
> Any advice on overcoming this problem is appreciated.
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