Input description

The input file for a CTOCD-DZ calculation of the magnetizability and the nuclear magnetic shieldings will be:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.CTOCD
.MAGNET
.SHIELD
**END OF DALTON INPUT

whereas for the same calculation at SOPPA level it will be:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
.MP2
**PROPERTIES
.SOPPA
.CTOCD
.MAGNET
.SHIELD
**END OF DALTON INPUT

A coupled cluster calculation of the diamagnetic term of the CTOCD-DZ magnetizability requires the following input:

**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.RANGMO
.DIPVEL
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCS
.CCSD
*CCLR
.OPERAT
YDIPVEL ZXRANG
ZDIPVEL YXRANG
ZDIPVEL ZXRANG
XDIPVEL YXRANG
XDIPVEL ZXRANG
YDIPVEL YXRANG
YDIPVEL ZYRANG
ZDIPVEL YYRANG
ZDIPVEL ZYRANG
XDIPVEL YYRANG
XDIPVEL ZYRANG
YDIPVEL YYRANG
YDIPVEL ZZRANG
ZDIPVEL YZRANG
ZDIPVEL ZZRANG
XDIPVEL YZRANG
XDIPVEL ZZRANG
YDIPVEL YZRANG
**END OF DALTON INPUT

The value for each component of the CTOCD-DZ diamagnetic contribution to the magnetizability can then be obtained as:

$\chi_{\alpha\beta}^{\Delta} = \epsilon_{\beta\lambda\mu} << \hat{p}_{\lambda} ; \hat{r_O}_{\mu}\hat{L}_{\alpha} >>$

where $\hat{r_O}_{\mu}\hat{L}_{\alpha}$ are the $\mu\alpha$RANG operators. Input examples for shieldings and shielding polarizabilities can be found in the test directory.

For **RESPONSE calculations of these properties the integrals needed in the **INTEGRALS section are .DIPVEL and .RANGMO for magnetizability, and .DIPVEL and .RPSO for nuclear magnetic shieldings.