PC GAMESS-related discussion club

Re^4: In the case of "too big system" for shells reordering

Y. Matsubara
ymatsuba@chem.titech.ac.jp

I understood the limitation of the number of basis functions in PC GAMESS 7.0.1.

Since I have some XRD data of the cyclic metal complexes such as this large molecular, which has physical properties worth calculating, I try calculating about slightly "lighter" molecular than this molecular first.


Sincerely,
Yasuo MATSUBARA


On Sun Oct 8 '06, Alex Granovsky wrote
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The limit of 4095 basis functions is presently hardcoded in some parts of the PC GAMESS. Thus, you cannot use more than 4095 basis functions without code changes and recompiling. Moreover, fast MP2 energy code will not work with more than 4095 basis functions as currently implemented.

If you really need to use more than 4096 basis functions, we can consider creation of customized version of PC GAMESS for you.

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