Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 12. GETTING THE PROPERTY YOU WANT 100
12.2 Input description
In this section we describe a few minimal input examples for calculating some molecular
properties that can be expressed in terms of linear, quadratic, and cubic response functions.
Note that only one of these three different orders of response functions can be requested in
the same calculation.
For more information on keywords, see the Reference Manual, chapter 26.
12.2.1 Linear response
Reference literature:
Singlet linear response: Poul Jørgensen, Hans Jørgen Aagaard Jensen,
and Jeppe Olsen, J. Chem. Phys. 89, 3654, (1988)
Triplet linear response: Jeppe Olsen, Danny L. Yeager, and Poul
Jørgensen, J. Chem. Phys. 91, 381, (1989)
SOPPA linear response: Martin J. Packer, Erik K. Dalskov, Thomas
Enevoldsen, Hans Jørgen Aagaard Jensen and Jens Oddershede, J.
Chem. Phys., 105, 5886, (1996)
SOPPA(CCSD) linear response: Stephan P. A. Sauer, J. Phys. B: At.
Opt. Mol. Phys., 30, 3773, (1997)
DFT open-shell linear response: Zilvinas Rinkevicius, Ingvar Tunell,
Pawe̷l Sa̷lek, Olav Vahtras, and Hans Ågren, J. Chem. Phys., 119,
34, (2003)
A well-known example of a linear response function is the polarizability. A typical
input for SCF static and dynamic polarizability tensors α ij (−ω; ω) ≡ −〈〈x i ; x j 〉〉 ω for a few
selected frequencies (in atomic units) will be:
**DALTON INPUT
.RUN RESPONSE
**WAVE FUNCTIONS
.HF
**RESPONSE
*LINEAR
.DIPLEN
.FREQUENCIES
3
0.0 0.5 1.0
**END OF DALTON INPUT