61.5.1 Obtaining TDHF and UCHF dispersion coefficients

The example below demonstrates how to get T. Korona's CC-SAPT program to output TDHF and UCHF dispersion coefficients. The UCHF coefficients are the relevant ones for an MP2 calculation. This example gives dispersion coefficients for water-water, ammonia-ammonia and water-ammonia. To use them in a calculation all of the integrals listed in the output for a given interaction should be put into a file in exactly the format they are output, i.e. four indices and an integral. This can then be read by the MBE program.


There are testjobs already present which show how to calculate dispersion coefficients using CC-SAPT. These should be modified to use the spherical harmonic multipole operators on the EXPEC and POLARI cards to produce the required integrals.

molpro@molpro.net 2018-12-13