MOLPRO

40 SPIN-ORBIT-COUPLING 294
40.6.1 Print Options for spin-orbit calculations
PRINT,option 1 =value 1 , option 2 =value 2 ,...
where option can be
HLS
VLS
HLS=-1 only the SO energies and transition matrix elements between
ground and excited states are printed (default).
HLS≥ 0: The SO matrix is printed.
HLS≥ 1: The property matrices are printed.
HLS≥ 2: The individual matrix elements are printed (same as OPTION,MATEL).
HLS≥ 3: Debugging information is printed.
VLS=-1: No print of eigenvectors (default).
VLS≥ 0: The eigenvectors are printed.
40.6.2 Options for spin-orbit calculations
Some options can be set using the OPTION directive (in any order)
OPTIONS [,WIGNER=value] [,HLSTRANS=value] [,MATEL=value]
where
WIGNER
HLSTRANS
MATEL
This option determines whether the Wigner-Eckart theorem should be
used when the SO matrix is determined. WIGNER=1 (default) uses
the theorem, WIGNER=0 calculates each SO matrix element individually.
This option is needed for test purposes only.
This option determines whether a SO matrix calculation should be
performed in the not spin-symmetry adapted basis set (HLSTRANS=0),
in the spin-symmetry adapted basis set (HLSTRANS=1, default) or
with both basis sets (HLSTRANS=2). At present, symmetry adaption
can only be performed for triplet states, where the following notation
is used to indicate the symmetry adapted spin functions: |S,M S 〉 + =
√1
2
(|S,M S 〉 + |S,−M S 〉), |S,M S 〉 − = √ 1
2
(|S,M S 〉 − |S,−M S 〉). If only
singlet and triplet states are considered, the spin-orbit matrix is blocked
according to double-group symmetry and the eigenvalues for each
each block are printed separately. In all other cases the HLSTRANS
option is ignored.
If the entire SO matrix is calculated using HLSMAT, the individual
matrix elements are normally not shown. When the option MATEL=1
is given, the individual matrix elements and the contributions of the
internal and external configuration classes are printed.