Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 12. GETTING THE PROPERTY YOU WANT 102
.SOPPA(CCSD)
*LINEAR
.DIPLEN
.FREQUENCIES
3
0.0 0.5 1.0
**END OF DALTON INPUT
The linear response function contains a wealth of information about the spectrum of
a given Hamiltonian. It has poles at the excitation energies, relative to the reference state
(not necessarily the ground state) and the corresponding residues are transition moments
between the reference and excited states. To calculate the excitation energies and dipole
transition moments for the three lowest excited states in the fourth symmetry, a small
modification of the input above will suffice;
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.DIPLEN
.ROOTS
0 0 0 3
12.2.2 Quadratic response
Reference literature:
Singlet quadratic response: Hinne Hettema, Hans Jørgen Aa. Jensen,
Poul Jørgensen, and Jeppe Olsen, J. Chem. Phys. 97, 1174, (1992)
Triplet quadratic response: Olav Vahtras, Hans Ågren, Poul Jørgensen,
Hans Jørgen Aa. Jensen, Trygve Helgaker, and Jeppe Olsen, J. Chem.
Phys. 97, 9178, (1992)
Integral direct quadratic response: Hans Ågren, Olav Vahtras, Henrik
Koch, Poul Jørgensen, and Trygve Helgaker, J. Chem. Phys. 98, 6417,
(1993)
DFT singlet quadratic response: Pawe̷l Sa̷lek, Olav Vahtras, Trygve Helgaker,
and Hans Ågren, J. Chem. Phys. 117, 9630, (2002)
DFT triplet quadratic response: Ingvar Tunell, Zilvinas Rinkevicius,
Olav Vahtras, Pawe̷l Sa̷lek, Trygve Helgaker, and Hans Ågren, J. Chem.
Phys. 119, 11024, (2003)
An example of a quadratic response function is the first hyperpolarizability. If we
are interested in β zzz ≡ −〈〈z; z, z〉〉 0,0 only, we may use the following input: