MOLPRO

8 VARIABLES 54
DEL4 ∇ 4
DARWIN
Darwin term of relativistic correction
MASSV
Mass-velocity term of relativistic correction
EREL
Total relativistic correction
DMX, DMY, DMZ
Dipole moments
XX, YY, ZZ, XY, XZ, XY
Second moments
XXX, XXY, XXZ, XYY, XYZ, XZZ, YYY, YYZ, YZZ, ZZZ Third moments
QMXX, QMYY, QMZZ, QMXY, QMXZ, QMXY Quadrupole moments
EFX, EFY, EFZ
Electric field
FGXX, FGYY, FGZZ, FGXY, FGXZ, FGXY Electric field gradients
D/DX, D/DY, D/DZ
Velocity
LSX, LSY, LSZ
One-electron spin-orbit
LL Total angular momentum squared L 2
LX, LY, LZ
Electronic angular momentum
LXLX, LYLY, LZLZ, LXLY, LXLZ, LYLZ Two-electron angular momentum
By default, only the dipole moments are computed and defined. The values of other properties
are only stored in variables if they are requested by EXPEC cards. If more than one state is
computed (e.g., in state-averaged MCSCF, corresponding arrays PROP(istate) are returned.
If properties are computed for more than one center, the center number is appended to the name,
e.g. EFX1, EFX2 etc.
If transition properties are computed, their values are stored in corresponding variables with
prefix TR, e.g., TRDMX, TRDMY, TRDMZ for transition dipole moments. If more than two
states are computed, the index is (i − 1) ∗ (i − 2)/2 + j, where i > j ≥ 1 are state numbers. In a
state-averaged calculation, states are counted sequentially for all state symmetries.
For instance, in the following state-averaged MCSCF
MULTI;WF,14,1,0;STATE,3;WF,14,2,0;STATE,2;WF,3,0
the states are counted as
i 1 2 3 4 5 6
Symmetry 1 1 1 2 2 3
Root in Sym. 1 2 3 1 2 1
8.8.2 Variables recognized by the program
All variables described below are checked by the program, but not set (except NELEC and
SPIN). If these are not defined by the user, the program uses its internal defaults.
Variables recognized by the SCF program:
CHARGE
NELEC
SPIN
SCFSYM[METRY]
Total charge of the molecule (can be given instead of nelec)
number of electrons
spin multiplicity minus one
wavefunction symmetry