Gaussian 03 Online Manual
Last update: 28 Novenber 2006


This keyword allows you to specify options for Periodic Boundary Conditions jobs. Note PBC is turned on simply by including translation vectors in the input structure, and this keyword is used only to control how PBC calculations are performed. If you do not need any of these options, you do not have to include the keyword to perform a PBC calculation.

Do just the Γ point (k=0) rather than full k-integration.

Do approximately N k-points.

Go out N Bohr in each direction in setting up image cells.

Include at least N cells.

Include at most N cells in any part of the calculation.

Include at least N cells in DFT XC quadrature. NCellXC is a synonym for this option.

Include at least N cells in exact exchange. By default, if exact exchange is included, then this is twice the number of cells used for overlap-related quantities and XC quadrature.

See the "Specifying Periodic Systems" subsection of the "Overview of Molecule Specifications" section.