Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 15. SOLVENT CALCULATIONS 112
such properties have been presented, and we refer to these papers for an overview of what
can currently be calculated with the approach [95, 96], including ESR hyperfine coupling
constants [97].
In addition, a non-equilibrium solvation model has been implemented for molecular
energies [98]. This model in needed when studying processes where the charge distribution
of the solute cannot be expected to be in equilibrium with the charge distribution of the
solvent, e.g. when comparing with experiments where light has been used as a perturbation.
In the abacus program, the solvent model has been implemented for geometric
distortions and nuclear shieldings and magnetizabilities, and of course all the properties
that do not use perturbation-dependent basis sets, such as for instance indirect spin-spin
coupling constants. This is noteworthy, as although the program will probably give results
for most results calculated using the solvent model, these results will not necessarily be
theoretically correct, due to lack of reorthonormalization contributions that have not been
considered in the program. We therefore give a fairly complete literature reference of works
that have been done with the program [99, 100]. Properties not included in this list are
thus not trustworthy with the current version of dalton.
15.2 Input description
Reference literature:
General reference: K.V.Mikkelsen, E.Dalgaard, P.Svanstrøm.
J.Phys.Chem, 91, 3081, (1987).
General reference: K.V.Mikkelsen, H.Ågren, H.J.Aa.Jensen, and
T.Helgaker. J.Chem.Phys., 89, 3086, (1988).
Non-equilibrium solvation: K.V.Mikkelsen, A.Cesar, H.Ågren,
H.J.Aa.Jensen.J.Chem.Phys., 103, 9010, (1995).
Linear singlet response: K.V.Mikkelsen, P.Jørgensen, H.J.Aa.Jensen.
J.Chem.Phys., 100, 6597, (1994).
Linear triplet response: P.-O.Åstrand, K.V.Mikkelsen, P.Jørgensen,
K.Ruud and T.Helgaker. J. Chem. Phys., 108, 2528 (1998).
Hyperfine couplings: B.Fernandez, O.Christensen, O.Bludsky,
P.Jørgensen, K.V.Mikkelsen. J.Chem.Phys., 104, 629, (1996).
Magnetizabilities and nuclear shieldings: K.V.Mikkelsen, P.Jørgensen,
K.Ruud, and T.Helgaker. J.Chem.Phys., 107, 1170, (1997).
Molecular Hessian: P.-O.Åstrand, K.V.Mikkelsen, K.Ruud and
T.Helgaker. J.Phys.Chem., 100, 19771, (1996).
Spin-spin couplings: P.-O.Åstrand, K.V.Mikkelsen, P.Jørgensen,
K.Ruud and T.Helgaker. J. Chem. Phys., 108, 2528 (1998).