[molpro-user] CASSCF calculation of C4

Werner Győrffy gyorffy at theochem.uni-stuttgart.de
Tue Apr 11 09:55:07 CEST 2017

Dear Subharaj,

The program complains because the memory is not enough. Please give a 
bit more memory, for example,


then it will work.



On 10.04.2017 20:19, Subharaj Hossain 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
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