BASIS Section

The BASIS section overrides the basis set specified on the task: line and attaches ECP libraries.

Keywords

KeywordTypeDescription
LibrarystringBasis set name (e.g., def2-TZVP, cc-pVDZ)
EcpstringECP library name (e.g., lanl2dz)

Example

BASIS
  Library def2-TZVP
  Ecp lanl2dz
END

Notes

  • The Library keyword overrides the basis set from the task: line.
  • The Ecp field is the supported way to attach an ECP library to a calculation.
  • See Basis Sets Reference for the complete list of available basis sets.
  • ECP libraries (LANL2DZ, Stuttgart, etc.) are loaded automatically when Ecp is set.