Apostolos Kalemos kalemosa at
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.

apostolos kalemos
Apostolos KALEMOS
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

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