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Input description

 

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The necessary input for a finite-field  calculation is given in the **INTEGRALS   and **WAVE FUNCTIONS   input modules. A typical input file for an finite field SCF calculation of the magnetizability  of a molecule will be:

**DALTON INPUT
.RUN PROPERTIES
**INTEGRALS
.DIPLEN
**WAVE FUNCTIONS
.HARTREE-FOCK
*HAMILTONIAN
.FIELD
 0.003
 XDIPLEN
**PROPERTIES
.MAGNET
*END OF INPUT

In the **INTEGRALS   input module we request the evaluation of dipole length  integrals, as these correspond to the electric dipole operator , and will be used when in SIRIUS  for evaluating the interactions between the electric dipole and the external electric field. This is achieved in the *HAMILTONIAN   input module, where the presence of an external electric field  is signaled by the keyword .FIELD  . On the next line, the strength of the electric field (in atomic units) is given, and on the following line we give the direction of the applied electric field (XDIPLEN, YDIPLEN, or ZDIPLEN). Several fields may of course be applied at the same time.



Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997