MOLPRO

6 PROGRAM CONTROL 42
Table 5: One-electron operators and their components
Generic Parity Components Description
name
OV 1 Overlap
EKIN 1 Kinetic energy
POT 1 potential energy
DELTA 1 delta function
DEL4 1 ∆ 4
DARW 1 one-electron Darwin term,
i.e., DELTA with appropriate factors
summed over atoms.
MASSV 1 mass-velocity term,
i.e., DEL4 with appropriate factor.
REL 1 total Cowan-Griffin Relativistic correction,
i.e., DARW+MASSV.
DM 1 DMX, DMY, DMZ dipole moments
SM 1 XX, YY, ZZ, XY, XZ, YZ second moments
TM 1 XXX, XXY, XXZ, XYY, XYZ,
XZZ, YYY, YYZ, YZZ, ZZZ
third moments
MLTPn 1 all unique Cartesian products of order n multipole moments
QM 1 QMXX, QMYY, QMZZ, QMXY, QMXZ, QMYZ, quadrupole moments and R 2
QMRR=XX + YY + ZZ,
QMXX=(3 XX - RR)/2,
QMXY=3 XY / 2 etc.
EF 1 EFX, EFY, EFZ electric field
FG 1 FGXX, FGYY, FGZZ, FGXY, FGXZ, FGYZ electric field gradients
DMS 1 DMSXX, DMSYX, DMSZX,
DMSXY, DMSYY, DMSZY,
DMSXZ, DMSYZ, DMSZZ
diamagnetic shielding tensor
LOP -1 LX, LY, LZ Angular momentum operators ˆL x , ˆL y , ˆL z
LOP2 1 LXLX, LYLY, LZLZ, one electron parts of products of
LXLY, LXLZ, LYLZ
angular momentum operators.
The symmetric combinations
1
2 (ˆL x ˆL y + ˆL y ˆL x ) etc. are computed
VELO -1 D/DX, D/DY, D/DZ velocity
LS -1 LSX, LSY, LSZ spin-orbit operators
ECPLS -1 ECPLSX, ECPLSY, ECPLSZ ECP spin-orbit operators