Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 10. CALCULATION OF MAGNETIC PROPERTIES 75
the spin–spin coupling constant from each nucleus. 1 Furthermore, the spin–spin coupling
constants put severe requirements on the quality of the basis set as well as a proper treatment
of correlation, making the evaluation of spin–spin coupling constants a time consuming task.
Some notes about how this time can be reduced is given below.
Second Order Polarization Propagator Approximation (SOPPA) calculations [49,
50, 51, 62, 63] or SOPPA(CCSD) calculations [53, 62, 63] of the indirect spin–spin couplings,
nuclear shieldings, magnetizabilities, rotational g tensors and the nuclear spin–
rotation constants can be invoked by the additional keywords .SOPPA or .SOPPA(CCSD)
in the **PROPERTIES input module. This requires for SOPPA that the MP2 energy was
calculated by specifying the keyword .MP2 in the **WAVE FUNCTIONS input module, whereas
for a SOPPA(CCSD) calculation the CCSD amplitudes have to be generated by specifying
the keyword .CC in the **WAVE FUNCTIONS input module and .SOPPA(CCSD) in the *CC
INPUT section. The use of London orbitals is automatically disabled in SOPPA calculations
of the nuclear shieldings, magnetizabilities and rotational g tensors.
10.1 Magnetizabilities
Reference literature:
SCF magnetizabilities: K.Ruud, T.Helgaker, K.L.Bak, P.Jørgensen and
H.J.Aa.Jensen. J.Chem.Phys., 99, 3847, (1993).
MCSCF magnetizabilities: K.Ruud, T.Helgaker, K.L.Bak, P.Jørgensen,
and J.Olsen. Chem.Phys., 195, 157, (1995).
Solvent effects: K.V.Mikkelsen, P.Jørgensen, K.Ruud, and T.Helgaker.
J.Chem.Phys., 107, 1170, (1997).
CTOCD-DZ magnetizabilities: P.Lazzeretti, M.Malagoli and R.Zanasi.
Chem.Phys.Lett., 220, 299, (1994)
The calculation of molecular magnetizabilities is invoked by the keyword .MAGNET in
the **PROPERTIES input module. Thus a complete input file for the calculation of molecular
magnetizabilities will look like:
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.MAGNET
1 dalton 2.0 now only calculates the symmetry-distinct contributions to the spin–dipole operator, that
is—six instead of nine elements are calculated for this operator.