Program Limitations

This section lists the various size limitations that exist within Gaussian 09.

• The integral program has the following limitations:
  • The maximum number of atoms is 250,000.
  • The maximum total number of primitive shells is 750,000.
  • The maximum number of primitive d-shells and higher is 250,000.
  • The maximum number of contracted shells is 250,000.
  • The maximum degree-of-contraction allowed is 100.
• Opt=(EF,EnOnly) optimizations—useful only for methods without analytic gradients—are limited to 50 variables.
• The GVB program is limited to 100 paired orbitals (which is not a restriction in practice).
• NBO is dimensioned for 250,000 atoms and 10,000 basis functions.

Last update: 23 April 2013