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Direct methods

 

tex2html_wrap9561

As mentioned in the introduction to this chapter, the entire SCF    part of the DALTON code is direct, including all derivative two-electron integrals, and all the way up to the cubic response function. To perform a direct  calculation, all that is required is to add the keyword .DIRECT   in the general input section, as indicated in the following input example for the calculation of nuclear shieldings  in a direct fashion:

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

By default the two-electron integrals will be screened, and a integral threshold of tex2html_wrap_inline9559 is the default threshold for whether an integral will be calculated or not. This can be changed with the keywords .IFTHRS   and .ICEDIF   .



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