24.11 Expectation values


One-electron properties in closed-shell QCISD, QCISD(T), CCD, CCSD, and DCSD can be computed by using EXPEC. (the GEXPEC directive has no effect in this case). The following options can be specified

method=EDERIV: Default case. Properties are obtained as analytical energy derivatives.
method=XCCSD: eXpectation-value CCSD method (with the exponential ansatz used also for bra) - see section 25.6.
method=XCCSD(3): A simplified version of XCCSD - see section 25.6. It is also available for the local CCSD method.
type=RELAX: Compute fully relaxed properties with taking into account the orbital relaxation (default). Nonrelaxed properties are also computed and printed.
type=NORELAX: Compute properties without taking into account the orbital relaxation. The TYPE option has only effect for the analytical energy derivatives.

Note that, in CCSD, the orbital relaxation effect on properties is less pronounced than, for example, in MP2. By default, only dipole moments are computed. The syntax for operators opname is explained in section 6.13. See also DM in section 24.12, and NATORB in section 24.13.

molpro@molpro.net 2018-10-21