In this Section, the keywords for the calculation of ground-state first-order (one-electron) properties are described. The calculation is evoked with the *CCFOP flag followed by the appropriate keywords as described in the list below. Note that *CCFOP assumes that the proper integrals are written on the AOPROPER file, and one therefore has to set the correct property integral keyword(s) in the **INTEGRALS input Section. For properties that have both an electronic and a nuclear contribution, these will be printed separately with a print level of 10 or above.
The calculation of first-order properties is implemented for the coupled cluster models CCS (which gives SCF first-order properties), CC2, MP2, CCD, CCSD and CCSD(T). By default, the chosen properties include orbital relaxation contributions, i.e. they are calculated from the relaxed CC (or MP) densities. To disable orbital relaxation for the CC2 and CCSD models, see .NONREL below. Relaxation is always included for MP2. Note also that the present implementation does not allow for CC2 relaxed first-order properties in the frozen core approximation (.FREEZE and .FROIMP, see Sec. 27.1).
For details on the implementation, see Refs. [181,182,183].
DIPLEN
integrals).
EFGCAR
integrals).
READ (LUCMD,'(1X,A8)') LABPROP
LABPROP
(corresponding
LABPROP
integrals needed).
THETA
integrals). Note that the
origin is the origin of the coordinate system specified
in the MOLECULE.INP file.
DARWIN
and MASSVELO
integrals).
SECMOM
integrals).