Alex Granovsky
gran@classic.chem.msu.su
have you already solved this problem? Do you need some help?
Kind regards,
Alex Granovsky
On Wed May 24 '17 2:33pm, Alexandra Tsybizova wrote
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>Dear Dr. Granovsky,
>I have yet another problem with the same job. I have followed your suggestions and reran the calculation, however when it gets to the calculation of CI it seem to freeze. Here are the last lines in the output file that I get:
>AMES LABORATORY DETERMINANTAL FULL CI
> PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
> PROGRAM REWRITTEN BY ALEX A. GRANOVSKY
> --------------------------------------------------
> THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A
> IN POINT GROUP C1 WITH SZ= 0.0 IS 245025
> WHICH INCLUDES 70785 CSFS WITH S= 0.0
> WHICH INCLUDES 113256 CSFS WITH S= 1.0
> WHICH INCLUDES 51480 CSFS WITH S= 2.0
> WHICH INCLUDES 9009 CSFS WITH S= 3.0
> WHICH INCLUDES 495 CSFS WITH S= 4.0
>and then it just sits there and it looks as it does nothing. I get no error message though. After following this calculation for about a month I tried to rerun it and the problem seems to be reproducible. The program quickly gets to this point again and again stops doing anything it seems.
>Should I have waited longer?