Molpro and Mac OS X problems

[Elena Jakubikova]

Hello all,

We have successfully compiled Molpro 2002 on our Mac (OS version 10.2) and
for the most pasrt it runs very well. However, when attempting to do
calculations that use a larger number of basis functions (e.g. HF/cc-pVQZ
on methane dimer), the computer becomes very unresponsive, almost frozen.
This problem occurs after completing HF step of calculation while printing
table with information about datasets, programs and so on. Interestingly,
the same calculation done under 10.1 os version runs without any problem.
What is it Molpro is doing at this stage of calculation that can cause
this kind of incompatibility with the operating system? Are there any
specific subroutines one could look into that are being executed at this
stage of calculation that can cause such a problem, and how should I go
about finding them? Can I change them in anay way to be compatible with OS
version 10.2?
I would be very grateful for any ideas you have that might help us with
this problem.

Elena Jakubikova


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grad student 
Department of Chemistry
Colorado State University