MOLPRO

6 PROGRAM CONTROL 39
CIVECTOR
PAIRS
CS
CP
REF
PSPACE
MICRO
CPU
IO
VARIABLE
Print CI vector in MCSCF
Print pair list in CI, CCSD
Print information for singles in CI, CCSD
Print information for pairs in CI, CCSD
Print reference CSFs and their coefficients in CI
Print p-space configurations
Print micro-iterations in MCSCF and CI
Print detailed CPU information
Print detailed I/O information
Print variables each time they are set or changed (default).
6.13 One-electron operators and expectation values (GEXPEC)
The operators for which expectation values are requested, are specified by keywords on the
global GEXPEC directive. The first letter G is optional, but should be used to avoid confusion
with program specific EXPEC cards, which have the same form as GEXPEC. For all operators
specified on the GEXPEC card, expectation values are computed in all subsequent programs (if
applicable).
For a number of operators it is possible to use generic operator names, e.g., DM for dipole moments,
which means that all three components DMX, DMY, and DMZ are computed. Alternatively,
individual components may be requested.
The general format is as follows:
[G]EXPEC,opname[,][icen,[x,y,z]],...
where
opname
icen
operator name (string), either generic or component.
z-matrix row number or z-matrix symbol used to determine the origin
(x,y,z must not be specified).
If icen= 0 or blank, the origin must be specified in x,y,z
Several GEXPEC cards may follow each other, or several operators may be specified on one
card.
Examples:
GEXPEC,QM computes quadrupole moments with origin at (0,0,0),
GEXPEC,QM1 computes quadrupole moments with origin at centre 1.
GEXPEC,QM,O1 computes quadrupole moments with origin at atom O1.
GEXPEC,QM,,1,2,3 computes quadrupole moments with origin at (1,2,3).
The following table summarizes all available operators:
Expectation values are only nonzero for symmetric operators (parity=1). Other operators can be
used to compute transition quantities (spin-orbit operators need a special treatment). By default,
the dipole moments are computed.