[molpro-user] CASSCF calculation of C4

[Jacek Antoni Klos]

Not enough memory requested on memory card. Increase it to let’s say: memory,400,m; or whatever value you may maximally afford for the CI calculations to run.


> On Apr 10, 2017, at 2:19 PM, Subharaj Hossain <subharaj30195 at gmail.com> wrote:
> 
> I am a licensed user from Indian Institute of Science (IISc), Bangalore.
> I have been trying to do CASSCF  calculation for triplet(3 SIGMA g state) C4(linear) and singlet(1 DELTA g)C4(linear) with 12 electrons,12 active orbitals with cc-pvdz basis set. 
> However, the calculation is always terminating with message "Coulomb and exchange operators available. No transformation done.
> Number of p-space configurations:  13 insufficient memory available - require  15180648  have 3290375 the request was for real words
> GLOBAL ERROR fehler on processor   0".
> 
> Kindly suggest the best possible option recommended for this kind of problem.
> I am attaching the input file of singlet C4 and output file for your kind information and ready reference.
> Thanking you in advance and looking forward to receiving your valuable suggestions at your earliest convenience.
> Best regards,
> Subharaj
> <c4-casscf-sing-4-0-input.txt><c4-casscf-sing-4-0-input.out>_______________________________________________
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