Sent to CCL by: Jeff Hammond [jhammond*uchicago.edu]You can do this in GAMESS (free), NWChem (free) and Gaussian ($$$) as well as open source (available on SourceForge) codes. GAMESS is probably the most widely used package for this kind of thing.
In GAMESS, you would modify less than 10 lines in the source code to print the dipole integrals. A colleague of mine did this so I could send you the code changes if necessary.
In NWChem, there is a dipole integral module you can find and add a print statement appropriately. Because NWChem code doesn't "feel" like old-school Fortran, it might take longer to figure out the modifications. However, NWChem's property integrals are based on Hondo, which you appear to have an affinity for.
Although I don't have access to Gaussian source code, Z. Zhao, et al. acknowledge Doug Fox and Jim Hess at Gaussian for technical support, which I assume included printing out dipole integrals, in "The Reduced Density Matrix Method for Electronic Structure Calculations and the Role of Three-Index Representability" (The Journal of Chemical Physics, 2004).
Tonto (http://www.theochem.uwa.edu.au/tonto) and PyQuante (http://pyquante.sourceforge.net) are open source packages which should be very easy to program in. While the may not have dipole routines now, adding them would be very easy.
Jeff John McKelvey jmmckel::attglobal.net wrote:
Sent to CCL by: John McKelvey [jmmckel^-^attglobal.net] CCLers,I would like to include a full dipole moment matrix element procedure in a code. Any suggestions where I could find such?Thanks! John McKelvey