MOLPRO on G5
kalemosa at ornl.gov
Fri Dec 12 14:35:00 GMT 2003
Dear Molpro users,
we have recently installed MOLPRO on a new dual G5 computer and the
test jobs run successfully.But MRCI calculations have some problems
that might be linked to the size of the calculation.At the MCSCF
level and after the completion of the optimization process i have
hanging problems at the point where it prints the CI coefficients of
the CFs.That problem can be bypassed if i don't want a diagonal
hamiltonian within the NO basis.At the CI level i encounter the same
type of problems at the point where the program prints out the table
with the CI results.
In a smaller calculation i did not have that problems (only at a high
symmetry dictated by the nuclear configuration).
Any hints of what is going on will be appreciated.
Post-Doctoral Research Associate
Joint Institute for Computational Science
University of Tennessee - Oak Ridge National Laboratory
1 Bethel Valley Road, PO Box 2008, Bldg. 6012, Room 208
Oak Ridge, Tennessee 37831-6367, USA
Phone : + (865) 576-3265
E-mail : kalemosa at ornl.gov
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