basis_helper

psi4.driver.p4util.basis_helper(block, name='', key='BASIS', set_option=True)[source]

Helper to specify a custom basis set in PsiAPI mode.

This function forms a basis specification function from block and associates it with keyword key under handle name. Registers the basis spec with Psi4 so that it can be applied again to future molecules. For usage, see mints2, mints9, and cc54 test cases.

Parameters:

  • block (str) – Text that goes in a PSIthon basis {...} block.

  • name (str) – Name label to associated with basis specified by block.

  • key (str) – Basis keyword specified by block.

  • set_option (bool) – When True, execute the equivalent of set key name or set_option({key: name}). When False, skip execution.